GENERAL INFO

Title: 000079394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -668.243041325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6561 4.7817 -0.0023 5.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5911 -67.9763 -92.5083 3.2408 -0.0142 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -668.243065615 Eh
Zero-point correction 0.201556 Eh
Thermal correction to Energy 0.213986 Eh
Thermal correction to Enthalpy 0.214930 Eh
Thermal correction to Gibbs Free Energy 0.162355 Eh
Sum of electronic and zero-point Energies -668.041509 Eh
Sum of electronic and thermal Energies -668.029080 Eh
Sum of electronic and thermal Enthalpies -668.028135 Eh
Sum of electronic and thermal Free Energies -668.080711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5499 -4.8172 0.0028 5.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2346 -68.7528 -92.5086 -3.6390 0.0136 -0.0030

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