GENERAL INFO

Title: 000056742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -995.871710079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7099 -5.3118 -4.3160 7.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9662 -133.2678 -135.5121 0.4373 0.9247 -4.9046

JOB |

Energies

Energy Value Units
SCF Done: -995.871736496 Eh
Zero-point correction 0.369141 Eh
Thermal correction to Energy 0.391510 Eh
Thermal correction to Enthalpy 0.392454 Eh
Thermal correction to Gibbs Free Energy 0.314988 Eh
Sum of electronic and zero-point Energies -995.502595 Eh
Sum of electronic and thermal Energies -995.480227 Eh
Sum of electronic and thermal Enthalpies -995.479283 Eh
Sum of electronic and thermal Free Energies -995.556748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2534 4.7156 4.5029 7.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8248 -133.7851 -136.3090 -2.6365 -2.1856 -5.3888

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