GENERAL INFO

Title: 000225684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.202848347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 1.6606 -0.6521 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9616 -97.8045 -107.9136 -8.1714 2.7186 -2.9137

JOB |

Energies

Energy Value Units
SCF Done: -803.202834277 Eh
Zero-point correction 0.295825 Eh
Thermal correction to Energy 0.313792 Eh
Thermal correction to Enthalpy 0.314736 Eh
Thermal correction to Gibbs Free Energy 0.248858 Eh
Sum of electronic and zero-point Energies -802.907009 Eh
Sum of electronic and thermal Energies -802.889043 Eh
Sum of electronic and thermal Enthalpies -802.888098 Eh
Sum of electronic and thermal Free Energies -802.953976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5046 -1.5730 0.5326 2.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8736 -98.7418 -108.4215 7.7866 -1.9820 -1.8034

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