GENERAL INFO

Title: 000275812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2
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: -975.065350254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7982 1.5030 5.2973 5.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5699 -126.9494 -135.3523 -3.5484 5.1852 -13.4478

JOB |

Energies

Energy Value Units
SCF Done: -975.065296480 Eh
Zero-point correction 0.293572 Eh
Thermal correction to Energy 0.311745 Eh
Thermal correction to Enthalpy 0.312689 Eh
Thermal correction to Gibbs Free Energy 0.246094 Eh
Sum of electronic and zero-point Energies -974.771725 Eh
Sum of electronic and thermal Energies -974.753552 Eh
Sum of electronic and thermal Enthalpies -974.752608 Eh
Sum of electronic and thermal Free Energies -974.819202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0954 1.5060 -5.4854 5.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8910 -126.5691 -135.0601 1.4180 8.5491 11.8519

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