GENERAL INFO

Title: 000094527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -363.499559015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6977 1.6869 -0.0097 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8601 -53.4046 -46.1049 -2.5076 0.0073 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -363.499557198 Eh
Zero-point correction 0.136038 Eh
Thermal correction to Energy 0.145608 Eh
Thermal correction to Enthalpy 0.146552 Eh
Thermal correction to Gibbs Free Energy 0.101848 Eh
Sum of electronic and zero-point Energies -363.363519 Eh
Sum of electronic and thermal Energies -363.353949 Eh
Sum of electronic and thermal Enthalpies -363.353005 Eh
Sum of electronic and thermal Free Energies -363.397709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6396 -1.8086 0.0012 4.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2024 -53.4231 -46.1049 1.9772 -0.0014 0.0012

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