GENERAL INFO

Title: 000054878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34572
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: -823.632860425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3276 -1.4440 -0.0012 2.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0943 -96.0706 -131.3570 -7.3720 -0.0055 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -823.632782265 Eh
Zero-point correction 0.266713 Eh
Thermal correction to Energy 0.281421 Eh
Thermal correction to Enthalpy 0.282365 Eh
Thermal correction to Gibbs Free Energy 0.225961 Eh
Sum of electronic and zero-point Energies -823.366069 Eh
Sum of electronic and thermal Energies -823.351361 Eh
Sum of electronic and thermal Enthalpies -823.350417 Eh
Sum of electronic and thermal Free Energies -823.406822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3693 1.3746 0.0012 2.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7930 -96.6104 -131.3553 7.2647 0.0057 0.0045

Report data Creative Commons License
This HTML file Creative Commons License