GENERAL INFO

Title: 000167625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103351
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: -727.125210874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4998 1.3025 -0.2532 3.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3182 -102.6142 -94.2971 -8.8139 -1.3889 -3.4214

JOB |

Energies

Energy Value Units
SCF Done: -727.125142007 Eh
Zero-point correction 0.286850 Eh
Thermal correction to Energy 0.301704 Eh
Thermal correction to Enthalpy 0.302649 Eh
Thermal correction to Gibbs Free Energy 0.246791 Eh
Sum of electronic and zero-point Energies -726.838292 Eh
Sum of electronic and thermal Energies -726.823438 Eh
Sum of electronic and thermal Enthalpies -726.822493 Eh
Sum of electronic and thermal Free Energies -726.878351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4495 -1.4281 -0.2627 3.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4558 -102.1600 -94.0867 -8.5757 1.1218 3.0994

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