GENERAL INFO

Title: 000291307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O
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: -918.299506250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1828 2.8405 -1.1566 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5336 -124.0200 -130.6148 10.2340 5.5641 -2.8885

JOB |

Energies

Energy Value Units
SCF Done: -918.299522777 Eh
Zero-point correction 0.323123 Eh
Thermal correction to Energy 0.341079 Eh
Thermal correction to Enthalpy 0.342023 Eh
Thermal correction to Gibbs Free Energy 0.274118 Eh
Sum of electronic and zero-point Energies -917.976399 Eh
Sum of electronic and thermal Energies -917.958444 Eh
Sum of electronic and thermal Enthalpies -917.957499 Eh
Sum of electronic and thermal Free Energies -918.025405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 2.9733 0.7794 3.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4684 -123.4457 -131.3399 -9.5239 6.5668 2.0886

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