GENERAL INFO

Title: 000224063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.06741592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6299 0.8017 -1.4879 7.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4330 -128.5260 -135.7652 7.7369 -8.1944 -10.1118

JOB |

Energies

Energy Value Units
SCF Done: -1029.06738514 Eh
Zero-point correction 0.286097 Eh
Thermal correction to Energy 0.304819 Eh
Thermal correction to Enthalpy 0.305763 Eh
Thermal correction to Gibbs Free Energy 0.236839 Eh
Sum of electronic and zero-point Energies -1028.781288 Eh
Sum of electronic and thermal Energies -1028.762566 Eh
Sum of electronic and thermal Enthalpies -1028.761622 Eh
Sum of electronic and thermal Free Energies -1028.830546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6278 -1.5832 0.6140 7.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5943 -121.4839 -142.8134 -10.9508 1.5030 1.5162

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