GENERAL INFO

Title: 000185003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110396
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: -439.590905786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1409 0.5469 -0.1931 4.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5412 -54.8184 -57.4859 3.0728 -0.0251 -0.5567

JOB |

Energies

Energy Value Units
SCF Done: -439.590890369 Eh
Zero-point correction 0.151477 Eh
Thermal correction to Energy 0.160619 Eh
Thermal correction to Enthalpy 0.161563 Eh
Thermal correction to Gibbs Free Energy 0.115900 Eh
Sum of electronic and zero-point Energies -439.439414 Eh
Sum of electronic and thermal Energies -439.430271 Eh
Sum of electronic and thermal Enthalpies -439.429327 Eh
Sum of electronic and thermal Free Energies -439.474991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1647 -0.0005 0.3756 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9193 -54.2580 -57.6143 0.0007 -0.7034 -0.0018

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