GENERAL INFO

Title: 000010932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6272
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: -362.581164915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4882 -0.1126 2.0669 2.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2338 -40.1488 -45.9829 -5.0255 -1.4587 3.0886

JOB |

Energies

Energy Value Units
SCF Done: -362.581165043 Eh
Zero-point correction 0.132232 Eh
Thermal correction to Energy 0.140788 Eh
Thermal correction to Enthalpy 0.141732 Eh
Thermal correction to Gibbs Free Energy 0.098587 Eh
Sum of electronic and zero-point Energies -362.448933 Eh
Sum of electronic and thermal Energies -362.440377 Eh
Sum of electronic and thermal Enthalpies -362.439433 Eh
Sum of electronic and thermal Free Energies -362.482578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5343 0.2886 -2.0382 2.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9405 -40.9041 -45.6692 5.0222 1.7929 3.3887

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