GENERAL INFO

Title: 000088168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 2
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: -975.076109173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8007 -1.5098 0.6881 4.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9871 -136.5737 -130.8625 8.9292 23.5698 -1.8119

JOB |

Energies

Energy Value Units
SCF Done: -975.076125964 Eh
Zero-point correction 0.293873 Eh
Thermal correction to Energy 0.312558 Eh
Thermal correction to Enthalpy 0.313502 Eh
Thermal correction to Gibbs Free Energy 0.244586 Eh
Sum of electronic and zero-point Energies -974.782253 Eh
Sum of electronic and thermal Energies -974.763568 Eh
Sum of electronic and thermal Enthalpies -974.762624 Eh
Sum of electronic and thermal Free Energies -974.831540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7989 -0.1159 1.6585 4.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4877 -134.0420 -134.3234 24.5726 2.3564 3.3154

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