GENERAL INFO

Title: 000013602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9909
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: -362.296753241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7901 2.4102 0.0005 3.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4341 -44.1572 -49.5355 6.6683 0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -362.296754756 Eh
Zero-point correction 0.118064 Eh
Thermal correction to Energy 0.124874 Eh
Thermal correction to Enthalpy 0.125819 Eh
Thermal correction to Gibbs Free Energy 0.087300 Eh
Sum of electronic and zero-point Energies -362.178691 Eh
Sum of electronic and thermal Energies -362.171880 Eh
Sum of electronic and thermal Enthalpies -362.170936 Eh
Sum of electronic and thermal Free Energies -362.209455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6143 -2.5996 -0.0005 3.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1236 -45.2347 -49.5355 -6.5770 -0.0005 -0.0005

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