GENERAL INFO

Title: 000017515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11687
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: -727.091555364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3643 -0.2189 0.1702 0.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0864 -93.5826 -100.4559 3.3004 2.4400 -0.8049

JOB |

Energies

Energy Value Units
SCF Done: -727.091517978 Eh
Zero-point correction 0.284192 Eh
Thermal correction to Energy 0.301538 Eh
Thermal correction to Enthalpy 0.302482 Eh
Thermal correction to Gibbs Free Energy 0.237860 Eh
Sum of electronic and zero-point Energies -726.807326 Eh
Sum of electronic and thermal Energies -726.789980 Eh
Sum of electronic and thermal Enthalpies -726.789036 Eh
Sum of electronic and thermal Free Energies -726.853658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3790 -0.1972 0.1637 0.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3557 -93.2728 -100.5285 4.7720 1.2653 -0.9836

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