GENERAL INFO

Title: 000135662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -862.838537230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 -3.0702 -0.0101 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1045 -116.9755 -134.6820 2.1751 0.2988 -0.2277

JOB |

Energies

Energy Value Units
SCF Done: -862.838541658 Eh
Zero-point correction 0.293410 Eh
Thermal correction to Energy 0.309061 Eh
Thermal correction to Enthalpy 0.310005 Eh
Thermal correction to Gibbs Free Energy 0.250611 Eh
Sum of electronic and zero-point Energies -862.545132 Eh
Sum of electronic and thermal Energies -862.529481 Eh
Sum of electronic and thermal Enthalpies -862.528537 Eh
Sum of electronic and thermal Free Energies -862.587931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3448 -3.0656 -0.0114 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0763 -117.3597 -134.6832 1.8246 0.2453 -0.2208

Report data Creative Commons License
This HTML file Creative Commons License