GENERAL INFO

Title: 000074120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -362.559320190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9896 -2.0328 -2.4702 5.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6655 -38.7191 -42.9235 3.5839 -4.8558 -3.9640

JOB |

Energies

Energy Value Units
SCF Done: -362.559335054 Eh
Zero-point correction 0.132350 Eh
Thermal correction to Energy 0.140834 Eh
Thermal correction to Enthalpy 0.141778 Eh
Thermal correction to Gibbs Free Energy 0.098569 Eh
Sum of electronic and zero-point Energies -362.426985 Eh
Sum of electronic and thermal Energies -362.418501 Eh
Sum of electronic and thermal Enthalpies -362.417557 Eh
Sum of electronic and thermal Free Energies -362.460766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8354 1.2918 3.1264 5.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8952 -37.0963 -44.0719 -4.0010 2.8813 -3.3991

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