GENERAL INFO

Title: 000015543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11403
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: -439.873426191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0417 3.0496 0.2132 3.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9878 -50.5361 -53.1229 -8.1382 -1.0150 -0.7392

JOB |

Energies

Energy Value Units
SCF Done: -439.873471080 Eh
Zero-point correction 0.168547 Eh
Thermal correction to Energy 0.177470 Eh
Thermal correction to Enthalpy 0.178415 Eh
Thermal correction to Gibbs Free Energy 0.134636 Eh
Sum of electronic and zero-point Energies -439.704924 Eh
Sum of electronic and thermal Energies -439.696001 Eh
Sum of electronic and thermal Enthalpies -439.695057 Eh
Sum of electronic and thermal Free Energies -439.738835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9140 3.0872 0.2541 3.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3150 -51.3954 -53.1521 -8.8629 -1.1629 -0.8081

Report data Creative Commons License
This HTML file Creative Commons License