GENERAL INFO

Title: Bendiocarb_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388791
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13NO4
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: -782.906217033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3810 -1.4278 1.4205 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0975 -84.7054 -97.1632 0.4624 -6.0453 -1.5258

JOB |

Energies

Energy Value Units
SCF Done: -782.906217033 Eh
Zero-point correction 0.229543 Eh
Thermal correction to Energy 0.244910 Eh
Thermal correction to Enthalpy 0.245854 Eh
Thermal correction to Gibbs Free Energy 0.186027 Eh
Sum of electronic and zero-point Energies -782.676674 Eh
Sum of electronic and thermal Energies -782.661307 Eh
Sum of electronic and thermal Enthalpies -782.660363 Eh
Sum of electronic and thermal Free Energies -782.720190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3809 -1.4279 1.4205 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0975 -84.7055 -97.1632 0.4624 -6.0453 -1.5258

JOB |

Energies

Energy Value Units
SCF Done: -782.906217033 Eh

Energy Value Units
HF -782.906217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3810 -1.4278 1.4205 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0975 -84.7054 -97.1632 0.4624 -6.0453 -1.5258

JOB |

Energies

Energy Value Units
SCF Done: -782.906217033 Eh

Energy Value Units
HF -782.906217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3810 -1.4278 1.4205 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0975 -84.7054 -97.1632 0.4624 -6.0453 -1.5258

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -782.963257614 Eh

Energy Value Units
HF -782.9632576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3499 -1.4566 1.4795 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0490 -85.0532 -96.7659 0.1802 -6.0526 -1.4723

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