GENERAL INFO

Title: 000239726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.737625479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2544 3.7078 -1.0682 4.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6753 -91.1581 -84.5828 21.7070 -3.7606 1.6769

JOB |

Energies

Energy Value Units
SCF Done: -650.737614436 Eh
Zero-point correction 0.261116 Eh
Thermal correction to Energy 0.274547 Eh
Thermal correction to Enthalpy 0.275491 Eh
Thermal correction to Gibbs Free Energy 0.219860 Eh
Sum of electronic and zero-point Energies -650.476499 Eh
Sum of electronic and thermal Energies -650.463068 Eh
Sum of electronic and thermal Enthalpies -650.462124 Eh
Sum of electronic and thermal Free Energies -650.517754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1644 3.7884 0.9651 4.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6733 -91.4251 -85.9405 20.3150 7.9450 -3.7003

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