GENERAL INFO

Title: 000076660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48621
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: -477.698115386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6048 1.5503 -0.0005 2.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2365 -55.6089 -69.9716 1.1498 0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -477.698139175 Eh
Zero-point correction 0.159379 Eh
Thermal correction to Energy 0.168412 Eh
Thermal correction to Enthalpy 0.169356 Eh
Thermal correction to Gibbs Free Energy 0.125398 Eh
Sum of electronic and zero-point Energies -477.538760 Eh
Sum of electronic and thermal Energies -477.529727 Eh
Sum of electronic and thermal Enthalpies -477.528783 Eh
Sum of electronic and thermal Free Energies -477.572741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7092 -1.4343 0.0005 2.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8068 -55.4843 -69.9721 -1.7119 -0.0013 -0.0007

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