GENERAL INFO

Title: 000089369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58099
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: -477.635891281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1646 -0.0812 -0.0057 1.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2077 -57.2969 -70.2719 2.6959 -0.0094 -0.4369

JOB |

Energies

Energy Value Units
SCF Done: -477.635894757 Eh
Zero-point correction 0.156014 Eh
Thermal correction to Energy 0.166014 Eh
Thermal correction to Enthalpy 0.166958 Eh
Thermal correction to Gibbs Free Energy 0.119946 Eh
Sum of electronic and zero-point Energies -477.479880 Eh
Sum of electronic and thermal Energies -477.469881 Eh
Sum of electronic and thermal Enthalpies -477.468936 Eh
Sum of electronic and thermal Free Energies -477.515949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1645 -0.0823 -0.0008 1.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8836 -57.2763 -70.2871 2.7088 -0.0154 -0.0055

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