GENERAL INFO

Title: 000095491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -439.882593933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1551 -0.7917 -1.1636 1.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1510 -57.7066 -53.5412 -1.9214 -0.5925 -1.1140

JOB |

Energies

Energy Value Units
SCF Done: -439.882599092 Eh
Zero-point correction 0.167449 Eh
Thermal correction to Energy 0.176753 Eh
Thermal correction to Enthalpy 0.177697 Eh
Thermal correction to Gibbs Free Energy 0.132372 Eh
Sum of electronic and zero-point Energies -439.715150 Eh
Sum of electronic and thermal Energies -439.705846 Eh
Sum of electronic and thermal Enthalpies -439.704902 Eh
Sum of electronic and thermal Free Energies -439.750227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1942 0.7248 -1.2007 1.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0407 -57.7067 -53.7401 -1.6373 0.5686 1.4117

Report data Creative Commons License
This HTML file Creative Commons License