GENERAL INFO

Title: 000180756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106569
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: -477.674635831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1639 0.6328 0.0466 1.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0401 -70.4877 -67.1771 11.8564 0.0644 -0.2554

JOB |

Energies

Energy Value Units
SCF Done: -477.674631933 Eh
Zero-point correction 0.156022 Eh
Thermal correction to Energy 0.166288 Eh
Thermal correction to Enthalpy 0.167232 Eh
Thermal correction to Gibbs Free Energy 0.118875 Eh
Sum of electronic and zero-point Energies -477.518610 Eh
Sum of electronic and thermal Energies -477.508344 Eh
Sum of electronic and thermal Enthalpies -477.507400 Eh
Sum of electronic and thermal Free Energies -477.555757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1801 -0.6030 0.0343 1.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6865 -71.1260 -67.1601 11.1363 0.0535 0.0246

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