GENERAL INFO

Title: 000117158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89739
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: -477.716574190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 5.0494 -0.0895 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2999 -62.4659 -67.1069 8.4639 -0.1364 -0.9595

JOB |

Energies

Energy Value Units
SCF Done: -477.716557790 Eh
Zero-point correction 0.160238 Eh
Thermal correction to Energy 0.168876 Eh
Thermal correction to Enthalpy 0.169820 Eh
Thermal correction to Gibbs Free Energy 0.126738 Eh
Sum of electronic and zero-point Energies -477.556320 Eh
Sum of electronic and thermal Energies -477.547682 Eh
Sum of electronic and thermal Enthalpies -477.546738 Eh
Sum of electronic and thermal Free Energies -477.589820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2987 -5.0580 0.0782 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8640 -63.1449 -67.1139 -7.9918 0.0771 -0.8638

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