GENERAL INFO

Title: 000229857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO
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: -439.588154228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 1.4757 -1.0616 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1332 -57.6545 -63.0264 -3.1291 -0.4636 2.1985

JOB |

Energies

Energy Value Units
SCF Done: -439.588141388 Eh
Zero-point correction 0.150942 Eh
Thermal correction to Energy 0.159793 Eh
Thermal correction to Enthalpy 0.160737 Eh
Thermal correction to Gibbs Free Energy 0.117028 Eh
Sum of electronic and zero-point Energies -439.437200 Eh
Sum of electronic and thermal Energies -439.428348 Eh
Sum of electronic and thermal Enthalpies -439.427404 Eh
Sum of electronic and thermal Free Energies -439.471113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1716 0.9130 1.5948 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9848 -57.1988 -63.8278 2.7565 -0.6804 0.2110

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