GENERAL INFO

Title: 000025868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -288.600131830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 0.8989 1.3084 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5935 -36.9008 -35.2975 -6.2759 4.8640 -1.5749

JOB |

Energies

Energy Value Units
SCF Done: -288.600126845 Eh
Zero-point correction 0.151079 Eh
Thermal correction to Energy 0.159385 Eh
Thermal correction to Enthalpy 0.160329 Eh
Thermal correction to Gibbs Free Energy 0.118563 Eh
Sum of electronic and zero-point Energies -288.449048 Eh
Sum of electronic and thermal Energies -288.440742 Eh
Sum of electronic and thermal Enthalpies -288.439797 Eh
Sum of electronic and thermal Free Energies -288.481563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8894 -0.7988 1.3656 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1096 -37.1111 -35.6085 -7.0050 -4.6937 1.5035

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