GENERAL INFO

Title: 000151470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -727.028212466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4695 0.3618 2.5263 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5306 -108.5302 -93.4957 6.3164 -7.8041 1.7396

JOB |

Energies

Energy Value Units
SCF Done: -727.028176841 Eh
Zero-point correction 0.281978 Eh
Thermal correction to Energy 0.299776 Eh
Thermal correction to Enthalpy 0.300721 Eh
Thermal correction to Gibbs Free Energy 0.232849 Eh
Sum of electronic and zero-point Energies -726.746199 Eh
Sum of electronic and thermal Energies -726.728400 Eh
Sum of electronic and thermal Enthalpies -726.727456 Eh
Sum of electronic and thermal Free Energies -726.795328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 -0.5014 -2.4856 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4822 -108.0782 -92.9739 -6.3132 8.7441 2.2149

Report data Creative Commons License
This HTML file Creative Commons License