GENERAL INFO

Title: 000089543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57989
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: -477.677953492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6632 4.5263 -0.3933 5.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8094 -65.5064 -63.8587 5.1265 6.1829 -4.6905

JOB |

Energies

Energy Value Units
SCF Done: -477.677933228 Eh
Zero-point correction 0.155750 Eh
Thermal correction to Energy 0.166183 Eh
Thermal correction to Enthalpy 0.167127 Eh
Thermal correction to Gibbs Free Energy 0.118866 Eh
Sum of electronic and zero-point Energies -477.522183 Eh
Sum of electronic and thermal Energies -477.511750 Eh
Sum of electronic and thermal Enthalpies -477.510806 Eh
Sum of electronic and thermal Free Energies -477.559067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6263 4.5516 0.3503 5.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0621 -64.3187 -65.9696 4.1158 7.1806 -5.4263

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