GENERAL INFO

Title: 000023272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -287.348983137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8352 -0.2158 1.2166 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7149 -38.1824 -36.6006 -0.1630 2.3706 0.5108

JOB |

Energies

Energy Value Units
SCF Done: -287.348978119 Eh
Zero-point correction 0.124725 Eh
Thermal correction to Energy 0.132640 Eh
Thermal correction to Enthalpy 0.133584 Eh
Thermal correction to Gibbs Free Energy 0.093320 Eh
Sum of electronic and zero-point Energies -287.224253 Eh
Sum of electronic and thermal Energies -287.216338 Eh
Sum of electronic and thermal Enthalpies -287.215394 Eh
Sum of electronic and thermal Free Energies -287.255658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9317 0.9842 -0.0453 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7537 -38.7406 -35.4717 1.3962 -0.0644 0.1541

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