GENERAL INFO

Title: 000081496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 1
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: -477.665505999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2498 0.3135 2.0520 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8032 -52.4530 -67.1705 -6.5870 11.1417 -1.0174

JOB |

Energies

Energy Value Units
SCF Done: -477.665502561 Eh
Zero-point correction 0.156357 Eh
Thermal correction to Energy 0.166652 Eh
Thermal correction to Enthalpy 0.167596 Eh
Thermal correction to Gibbs Free Energy 0.119822 Eh
Sum of electronic and zero-point Energies -477.509145 Eh
Sum of electronic and thermal Energies -477.498851 Eh
Sum of electronic and thermal Enthalpies -477.497907 Eh
Sum of electronic and thermal Free Energies -477.545681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8897 1.4541 -2.2645 4.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5436 -50.3574 -68.3936 -0.0507 10.6845 3.6191

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