GENERAL INFO

Title: 000051227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -612.847592900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7707 0.7351 -1.1982 3.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3557 -98.8012 -76.0244 -5.1025 1.1464 -1.5300

JOB |

Energies

Energy Value Units
SCF Done: -612.847511377 Eh
Zero-point correction 0.262310 Eh
Thermal correction to Energy 0.278597 Eh
Thermal correction to Enthalpy 0.279542 Eh
Thermal correction to Gibbs Free Energy 0.217476 Eh
Sum of electronic and zero-point Energies -612.585201 Eh
Sum of electronic and thermal Energies -612.568914 Eh
Sum of electronic and thermal Enthalpies -612.567970 Eh
Sum of electronic and thermal Free Energies -612.630036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9959 0.0436 0.8214 3.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5659 -96.4378 -76.1795 7.1777 2.0805 -3.9524

Report data Creative Commons License
This HTML file Creative Commons License