GENERAL INFO

Title: 000295068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.973237791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7552 -1.8026 3.4601 4.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8831 -85.0780 -94.5242 0.8496 -5.3136 -1.7116

JOB |

Energies

Energy Value Units
SCF Done: -651.973272905 Eh
Zero-point correction 0.278970 Eh
Thermal correction to Energy 0.295380 Eh
Thermal correction to Enthalpy 0.296324 Eh
Thermal correction to Gibbs Free Energy 0.234999 Eh
Sum of electronic and zero-point Energies -651.694303 Eh
Sum of electronic and thermal Energies -651.677893 Eh
Sum of electronic and thermal Enthalpies -651.676949 Eh
Sum of electronic and thermal Free Energies -651.738274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6804 2.4295 -3.0941 4.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5091 -84.5473 -95.1980 -1.5884 4.1317 -0.3528

Report data Creative Commons License
This HTML file Creative Commons License