GENERAL INFO

Title: 000250631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155835
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: -1051.07680236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -4.8175 -1.8902 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0543 -141.8109 -153.5778 22.9829 10.7878 0.3548

JOB |

Energies

Energy Value Units
SCF Done: -1051.07682185 Eh
Zero-point correction 0.303701 Eh
Thermal correction to Energy 0.323510 Eh
Thermal correction to Enthalpy 0.324454 Eh
Thermal correction to Gibbs Free Energy 0.252149 Eh
Sum of electronic and zero-point Energies -1050.773121 Eh
Sum of electronic and thermal Energies -1050.753312 Eh
Sum of electronic and thermal Enthalpies -1050.752368 Eh
Sum of electronic and thermal Free Energies -1050.824673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2094 4.8093 -0.9066 5.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2427 -132.9443 -153.6387 25.0111 -5.8460 1.9555

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