GENERAL INFO

Title: 000012135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6622
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: -477.713201059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4795 3.8134 -0.0783 4.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2374 -57.1957 -70.2086 15.4709 -0.0001 0.2401

JOB |

Energies

Energy Value Units
SCF Done: -477.713202393 Eh
Zero-point correction 0.158115 Eh
Thermal correction to Energy 0.167985 Eh
Thermal correction to Enthalpy 0.168929 Eh
Thermal correction to Gibbs Free Energy 0.121952 Eh
Sum of electronic and zero-point Energies -477.555087 Eh
Sum of electronic and thermal Energies -477.545218 Eh
Sum of electronic and thermal Enthalpies -477.544274 Eh
Sum of electronic and thermal Free Energies -477.591250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4432 3.8281 0.0049 4.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6371 -57.7170 -70.2023 15.0839 0.0236 -0.0030

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