GENERAL INFO

Title: desmedipham_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245541
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.11163224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 0.8913 -0.9536 2.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9034 -117.9036 -129.0720 -1.2948 8.9155 -1.9072

JOB |

Energies

Energy Value Units
SCF Done: -1030.11163224 Eh
Zero-point correction 0.299794 Eh
Thermal correction to Energy 0.320004 Eh
Thermal correction to Enthalpy 0.320948 Eh
Thermal correction to Gibbs Free Energy 0.246121 Eh
Sum of electronic and zero-point Energies -1029.811838 Eh
Sum of electronic and thermal Energies -1029.791628 Eh
Sum of electronic and thermal Enthalpies -1029.790684 Eh
Sum of electronic and thermal Free Energies -1029.865511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 0.8913 -0.9536 2.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9034 -117.9036 -129.0720 -1.2948 8.9155 -1.9072

JOB |

Energies

Energy Value Units
SCF Done: -1030.11163224 Eh

Energy Value Units
HF -1030.1116322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 0.8913 -0.9536 2.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9034 -117.9036 -129.0720 -1.2948 8.9155 -1.9072

JOB |

Energies

Energy Value Units
SCF Done: -1030.11163224 Eh

Energy Value Units
HF -1030.1116322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 0.8913 -0.9536 2.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9034 -117.9036 -129.0720 -1.2948 8.9155 -1.9072

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1030.18594213 Eh

Energy Value Units
HF -1030.1859421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0560 0.9202 -0.9647 2.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2312 -118.1565 -128.6892 -1.4629 8.8590 -1.9961

Report data Creative Commons License
This HTML file Creative Commons License