GENERAL INFO

Title: 000276711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO
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: -938.001464324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4794 -0.0008 3.0820 4.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1649 -120.7341 -136.7997 0.0016 -11.5328 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -938.001455506 Eh
Zero-point correction 0.296433 Eh
Thermal correction to Energy 0.313952 Eh
Thermal correction to Enthalpy 0.314897 Eh
Thermal correction to Gibbs Free Energy 0.251180 Eh
Sum of electronic and zero-point Energies -937.705022 Eh
Sum of electronic and thermal Energies -937.687503 Eh
Sum of electronic and thermal Enthalpies -937.686559 Eh
Sum of electronic and thermal Free Energies -937.750276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5187 0.0002 -3.0370 4.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3832 -120.7344 -136.2491 -0.0004 11.4852 0.0003

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