GENERAL INFO

Title: 000192779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 1
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: -918.302605565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5931 0.6148 2.8986 3.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3909 -114.5086 -122.3663 0.7973 0.6222 2.8893

JOB |

Energies

Energy Value Units
SCF Done: -918.302488338 Eh
Zero-point correction 0.321091 Eh
Thermal correction to Energy 0.339884 Eh
Thermal correction to Enthalpy 0.340828 Eh
Thermal correction to Gibbs Free Energy 0.270819 Eh
Sum of electronic and zero-point Energies -917.981397 Eh
Sum of electronic and thermal Energies -917.962604 Eh
Sum of electronic and thermal Enthalpies -917.961660 Eh
Sum of electronic and thermal Free Energies -918.031670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 0.7840 2.8816 3.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9969 -114.8065 -122.4734 4.9614 0.6785 2.7925

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