GENERAL INFO

Title: 000160877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -673.327192536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3703 2.1555 -0.1007 15.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4828 -74.0090 -87.0805 -5.7771 -2.1623 -1.7358

JOB |

Energies

Energy Value Units
SCF Done: -673.327206576 Eh
Zero-point correction 0.302314 Eh
Thermal correction to Energy 0.319452 Eh
Thermal correction to Enthalpy 0.320396 Eh
Thermal correction to Gibbs Free Energy 0.255923 Eh
Sum of electronic and zero-point Energies -673.024893 Eh
Sum of electronic and thermal Energies -673.007754 Eh
Sum of electronic and thermal Enthalpies -673.006810 Eh
Sum of electronic and thermal Free Energies -673.071283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5569 2.4139 0.0705 14.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1013 -73.6397 -86.6510 5.0731 -5.7948 -0.3001

Report data Creative Commons License
This HTML file Creative Commons License