GENERAL INFO

Title: 000082668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.854421649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7415 1.6322 0.0059 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2473 -51.7733 -64.8959 4.9500 -0.0270 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -440.854419097 Eh
Zero-point correction 0.172348 Eh
Thermal correction to Energy 0.183340 Eh
Thermal correction to Enthalpy 0.184285 Eh
Thermal correction to Gibbs Free Energy 0.136910 Eh
Sum of electronic and zero-point Energies -440.682071 Eh
Sum of electronic and thermal Energies -440.671079 Eh
Sum of electronic and thermal Enthalpies -440.670135 Eh
Sum of electronic and thermal Free Energies -440.717509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7170 -1.6579 0.0059 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0222 -51.9452 -64.8959 4.8706 0.0268 0.0012

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