GENERAL INFO

Title: 000006096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3871
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: -477.730699275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9053 1.1503 0.0001 3.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1880 -53.2396 -66.6424 4.8993 0.0009 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -477.730718675 Eh
Zero-point correction 0.158902 Eh
Thermal correction to Energy 0.167949 Eh
Thermal correction to Enthalpy 0.168893 Eh
Thermal correction to Gibbs Free Energy 0.124962 Eh
Sum of electronic and zero-point Energies -477.571816 Eh
Sum of electronic and thermal Energies -477.562770 Eh
Sum of electronic and thermal Enthalpies -477.561826 Eh
Sum of electronic and thermal Free Energies -477.605757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8545 1.2707 -0.0001 3.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3717 -53.7808 -66.6428 -5.7829 0.0012 0.0003

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