GENERAL INFO

Title: 000290520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N
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: -823.624235620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7536 -1.9352 -0.0001 2.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7863 -110.4772 -128.2942 -0.4058 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -823.624174513 Eh
Zero-point correction 0.265545 Eh
Thermal correction to Energy 0.280067 Eh
Thermal correction to Enthalpy 0.281011 Eh
Thermal correction to Gibbs Free Energy 0.224880 Eh
Sum of electronic and zero-point Energies -823.358630 Eh
Sum of electronic and thermal Energies -823.344108 Eh
Sum of electronic and thermal Enthalpies -823.343164 Eh
Sum of electronic and thermal Free Energies -823.399295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6929 -1.9579 0.0001 2.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8145 -110.3785 -128.2929 -0.0194 0.0004 0.0001

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