GENERAL INFO

Title: 000165067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 2
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: -438.671423974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0961 1.6484 -0.5603 2.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3151 -53.1180 -59.1023 -1.4824 2.7754 -1.1011

JOB |

Energies

Energy Value Units
SCF Done: -438.671407439 Eh
Zero-point correction 0.145210 Eh
Thermal correction to Energy 0.153643 Eh
Thermal correction to Enthalpy 0.154587 Eh
Thermal correction to Gibbs Free Energy 0.111153 Eh
Sum of electronic and zero-point Energies -438.526198 Eh
Sum of electronic and thermal Energies -438.517765 Eh
Sum of electronic and thermal Enthalpies -438.516820 Eh
Sum of electronic and thermal Free Energies -438.560254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0848 -1.3894 -1.0711 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2583 -54.8267 -57.8137 -0.6992 -3.0991 2.5315

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