GENERAL INFO

Title: 000074074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -439.637749116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 0.3627 0.0006 0.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5780 -62.6156 -60.0921 12.9227 -0.0343 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -439.637742667 Eh
Zero-point correction 0.151137 Eh
Thermal correction to Energy 0.160487 Eh
Thermal correction to Enthalpy 0.161431 Eh
Thermal correction to Gibbs Free Energy 0.115889 Eh
Sum of electronic and zero-point Energies -439.486606 Eh
Sum of electronic and thermal Energies -439.477256 Eh
Sum of electronic and thermal Enthalpies -439.476311 Eh
Sum of electronic and thermal Free Energies -439.521854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5279 -0.3738 0.0021 0.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8959 -63.1633 -60.0920 12.7194 0.0039 0.0073

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