GENERAL INFO

Title: 000013857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -362.291380736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8841 0.0006 -0.0216 4.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4359 -39.1814 -49.5192 0.0008 -0.2246 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -362.291380734 Eh
Zero-point correction 0.117672 Eh
Thermal correction to Energy 0.124820 Eh
Thermal correction to Enthalpy 0.125764 Eh
Thermal correction to Gibbs Free Energy 0.085321 Eh
Sum of electronic and zero-point Energies -362.173709 Eh
Sum of electronic and thermal Energies -362.166561 Eh
Sum of electronic and thermal Enthalpies -362.165617 Eh
Sum of electronic and thermal Free Energies -362.206060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8840 -0.0004 0.0407 4.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7599 -39.1814 -49.5175 -0.0013 0.1985 0.0000

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