GENERAL INFO

Title: 000064796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38865
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: -477.738680231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3316 -1.0496 0.0586 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3211 -54.4546 -66.7311 -5.9020 -0.1118 -0.4572

JOB |

Energies

Energy Value Units
SCF Done: -477.738681484 Eh
Zero-point correction 0.160680 Eh
Thermal correction to Energy 0.169148 Eh
Thermal correction to Enthalpy 0.170092 Eh
Thermal correction to Gibbs Free Energy 0.127267 Eh
Sum of electronic and zero-point Energies -477.578002 Eh
Sum of electronic and thermal Energies -477.569533 Eh
Sum of electronic and thermal Enthalpies -477.568589 Eh
Sum of electronic and thermal Free Energies -477.611415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3254 1.0679 0.0771 3.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8767 -54.5554 -66.7314 -6.0192 0.0474 0.4082

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