GENERAL INFO

Title: 000139644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -824.763285534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4559 0.1863 0.7947 0.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5126 -113.5220 -121.3564 3.2527 3.0089 10.2349

JOB |

Energies

Energy Value Units
SCF Done: -824.763237794 Eh
Zero-point correction 0.284908 Eh
Thermal correction to Energy 0.300951 Eh
Thermal correction to Enthalpy 0.301895 Eh
Thermal correction to Gibbs Free Energy 0.239949 Eh
Sum of electronic and zero-point Energies -824.478330 Eh
Sum of electronic and thermal Energies -824.462287 Eh
Sum of electronic and thermal Enthalpies -824.461343 Eh
Sum of electronic and thermal Free Energies -824.523289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4663 -0.5779 0.5684 0.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4089 -106.6126 -128.4434 4.2459 -0.6280 -0.7209

Report data Creative Commons License
This HTML file Creative Commons License