GENERAL INFO

Title: 000022129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13857
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: -288.603308891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8157 -0.6551 -0.7610 2.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0013 -42.6496 -34.1900 -0.1068 -3.0480 -3.1450

JOB |

Energies

Energy Value Units
SCF Done: -288.603318378 Eh
Zero-point correction 0.150521 Eh
Thermal correction to Energy 0.158759 Eh
Thermal correction to Enthalpy 0.159703 Eh
Thermal correction to Gibbs Free Energy 0.118630 Eh
Sum of electronic and zero-point Energies -288.452797 Eh
Sum of electronic and thermal Energies -288.444559 Eh
Sum of electronic and thermal Enthalpies -288.443615 Eh
Sum of electronic and thermal Free Energies -288.484689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7948 0.5884 -0.8589 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9860 -42.0371 -34.9395 0.2596 3.2376 3.7889

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