GENERAL INFO

Title: 000060028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 1
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: -653.114625879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8254 -3.6321 -2.2935 4.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0455 -84.6111 -98.7117 -5.0627 -3.4238 -4.9103

JOB |

Energies

Energy Value Units
SCF Done: -653.114655256 Eh
Zero-point correction 0.301770 Eh
Thermal correction to Energy 0.318234 Eh
Thermal correction to Enthalpy 0.319178 Eh
Thermal correction to Gibbs Free Energy 0.257362 Eh
Sum of electronic and zero-point Energies -652.812885 Eh
Sum of electronic and thermal Energies -652.796421 Eh
Sum of electronic and thermal Enthalpies -652.795477 Eh
Sum of electronic and thermal Free Energies -652.857294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7366 -3.0534 -3.0446 4.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0855 -83.4129 -100.6095 -4.7658 -4.1153 -1.8485

Report data Creative Commons License
This HTML file Creative Commons License