GENERAL INFO

Title: 000283102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO
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: -861.811557189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1117 0.4510 1.0121 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0660 -118.3325 -110.4571 2.8527 -2.8285 5.7899

JOB |

Energies

Energy Value Units
SCF Done: -861.811548780 Eh
Zero-point correction 0.283179 Eh
Thermal correction to Energy 0.299865 Eh
Thermal correction to Enthalpy 0.300809 Eh
Thermal correction to Gibbs Free Energy 0.237592 Eh
Sum of electronic and zero-point Energies -861.528370 Eh
Sum of electronic and thermal Energies -861.511684 Eh
Sum of electronic and thermal Enthalpies -861.510740 Eh
Sum of electronic and thermal Free Energies -861.573957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9960 -1.2050 0.1330 1.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9931 -107.1907 -121.5779 -1.3779 2.9814 -1.5565

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