GENERAL INFO

Title: 000127094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67750
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: -823.633423782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1413 -1.0586 0.0009 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7445 -101.7740 -131.3467 -6.0170 0.0050 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -823.633405824 Eh
Zero-point correction 0.266788 Eh
Thermal correction to Energy 0.281384 Eh
Thermal correction to Enthalpy 0.282328 Eh
Thermal correction to Gibbs Free Energy 0.226245 Eh
Sum of electronic and zero-point Energies -823.366618 Eh
Sum of electronic and thermal Energies -823.352022 Eh
Sum of electronic and thermal Enthalpies -823.351077 Eh
Sum of electronic and thermal Free Energies -823.407160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1585 -1.0060 0.0009 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8310 -102.0090 -131.3464 -5.6585 0.0048 -0.0018

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