GENERAL INFO

Title: pefurazoate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432051
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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: -1165.26438895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3706 0.3107 1.6544 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8182 -138.1582 -156.6948 4.0463 -9.4125 -13.6920

JOB |

Energies

Energy Value Units
SCF Done: -1165.26438895 Eh
Zero-point correction 0.395184 Eh
Thermal correction to Energy 0.419419 Eh
Thermal correction to Enthalpy 0.420363 Eh
Thermal correction to Gibbs Free Energy 0.339342 Eh
Sum of electronic and zero-point Energies -1164.869205 Eh
Sum of electronic and thermal Energies -1164.844970 Eh
Sum of electronic and thermal Enthalpies -1164.844026 Eh
Sum of electronic and thermal Free Energies -1164.925047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3706 0.3107 1.6544 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8182 -138.1582 -156.6948 4.0463 -9.4125 -13.6920

JOB |

Energies

Energy Value Units
SCF Done: -1165.26438895 Eh

Energy Value Units
HF -1165.2643889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3706 0.3107 1.6544 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8182 -138.1582 -156.6948 4.0463 -9.4125 -13.6920

JOB |

Energies

Energy Value Units
SCF Done: -1165.26438895 Eh

Energy Value Units
HF -1165.2643889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3706 0.3107 1.6544 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8182 -138.1582 -156.6948 4.0463 -9.4125 -13.6920

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1165.34511314 Eh

Energy Value Units
HF -1165.3451131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3044 0.2669 1.6216 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2764 -138.1028 -156.2309 3.7486 -9.0317 -13.3950

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