GENERAL INFO

Title: 000139167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -363.665337647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0404 0.0875 -3.1791 3.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2713 -42.1269 -48.3667 -5.2018 -9.7789 -2.3315

JOB |

Energies

Energy Value Units
SCF Done: -363.665309196 Eh
Zero-point correction 0.153958 Eh
Thermal correction to Energy 0.162953 Eh
Thermal correction to Enthalpy 0.163897 Eh
Thermal correction to Gibbs Free Energy 0.120617 Eh
Sum of electronic and zero-point Energies -363.511351 Eh
Sum of electronic and thermal Energies -363.502356 Eh
Sum of electronic and thermal Enthalpies -363.501412 Eh
Sum of electronic and thermal Free Energies -363.544693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1988 0.1853 -3.1691 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5053 -41.8122 -49.7316 -4.8494 -9.5396 -2.0472

Report data Creative Commons License
This HTML file Creative Commons License