GENERAL INFO

Title: 000244975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148815
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: -861.786104067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7438 -3.4224 -0.4330 3.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4097 -120.7519 -117.3896 0.9771 4.4280 1.2892

JOB |

Energies

Energy Value Units
SCF Done: -861.786095950 Eh
Zero-point correction 0.282596 Eh
Thermal correction to Energy 0.299446 Eh
Thermal correction to Enthalpy 0.300391 Eh
Thermal correction to Gibbs Free Energy 0.236555 Eh
Sum of electronic and zero-point Energies -861.503500 Eh
Sum of electronic and thermal Energies -861.486649 Eh
Sum of electronic and thermal Enthalpies -861.485705 Eh
Sum of electronic and thermal Free Energies -861.549541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5780 3.4804 0.5824 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9515 -120.8271 -117.7915 -0.3328 -3.6389 1.1102

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