GENERAL INFO

Title: 000044306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1
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: -823.569506462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2348 4.8499 0.0008 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1650 -120.8264 -128.3837 -13.2494 -0.0041 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -823.569507917 Eh
Zero-point correction 0.264362 Eh
Thermal correction to Energy 0.279098 Eh
Thermal correction to Enthalpy 0.280042 Eh
Thermal correction to Gibbs Free Energy 0.222893 Eh
Sum of electronic and zero-point Energies -823.305146 Eh
Sum of electronic and thermal Energies -823.290410 Eh
Sum of electronic and thermal Enthalpies -823.289466 Eh
Sum of electronic and thermal Free Energies -823.346615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1858 -4.8723 -0.0008 5.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9800 -121.8115 -128.3839 13.3202 0.0044 0.0089

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