GENERAL INFO

Title: 000154745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 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: -861.875705408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 3.2804 0.2012 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6384 -108.2670 -124.9714 7.6615 0.0174 -0.4900

JOB |

Energies

Energy Value Units
SCF Done: -861.875746483 Eh
Zero-point correction 0.284141 Eh
Thermal correction to Energy 0.300844 Eh
Thermal correction to Enthalpy 0.301788 Eh
Thermal correction to Gibbs Free Energy 0.239808 Eh
Sum of electronic and zero-point Energies -861.591605 Eh
Sum of electronic and thermal Energies -861.574902 Eh
Sum of electronic and thermal Enthalpies -861.573958 Eh
Sum of electronic and thermal Free Energies -861.635938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1583 3.2441 0.3878 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5754 -108.2260 -124.9746 7.0277 0.4173 0.4780

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