GENERAL INFO

Title: 000259861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO2
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: -1051.24264572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7765 -1.7715 0.0001 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3457 -141.0532 -149.3762 -10.8340 -0.0024 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1051.24264876 Eh
Zero-point correction 0.306572 Eh
Thermal correction to Energy 0.325839 Eh
Thermal correction to Enthalpy 0.326784 Eh
Thermal correction to Gibbs Free Energy 0.259655 Eh
Sum of electronic and zero-point Energies -1050.936077 Eh
Sum of electronic and thermal Energies -1050.916809 Eh
Sum of electronic and thermal Enthalpies -1050.915865 Eh
Sum of electronic and thermal Free Energies -1050.982993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7861 -1.7563 0.0001 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0418 -140.9849 -149.3761 -11.2336 -0.0017 0.0008

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