GENERAL INFO

Title: 000263332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.953070343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4254 -1.5674 1.0586 3.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1844 -117.9350 -129.0256 13.9622 4.6213 -0.7440

JOB |

Energies

Energy Value Units
SCF Done: -899.953133968 Eh
Zero-point correction 0.290619 Eh
Thermal correction to Energy 0.307833 Eh
Thermal correction to Enthalpy 0.308778 Eh
Thermal correction to Gibbs Free Energy 0.244660 Eh
Sum of electronic and zero-point Energies -899.662515 Eh
Sum of electronic and thermal Energies -899.645301 Eh
Sum of electronic and thermal Enthalpies -899.644356 Eh
Sum of electronic and thermal Free Energies -899.708474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3289 -1.7909 -1.0117 3.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8629 -119.5194 -129.2053 -13.7885 4.2270 1.5285

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