GENERAL INFO

Title: 000220537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
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: -726.994033001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0673 1.0028 -1.3479 6.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9556 -92.9624 -97.2779 -3.4592 -6.2958 -2.9166

JOB |

Energies

Energy Value Units
SCF Done: -726.994022158 Eh
Zero-point correction 0.282996 Eh
Thermal correction to Energy 0.299969 Eh
Thermal correction to Enthalpy 0.300914 Eh
Thermal correction to Gibbs Free Energy 0.233662 Eh
Sum of electronic and zero-point Energies -726.711026 Eh
Sum of electronic and thermal Energies -726.694053 Eh
Sum of electronic and thermal Enthalpies -726.693108 Eh
Sum of electronic and thermal Free Energies -726.760360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0581 -1.0926 -1.3196 6.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4429 -92.5511 -97.7668 -2.7950 7.0224 2.6137

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