GENERAL INFO

Title: 000186200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -861.660761557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8515 -2.2163 0.0001 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7924 -110.5069 -135.4567 -9.7142 0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -861.660760606 Eh
Zero-point correction 0.272019 Eh
Thermal correction to Energy 0.286991 Eh
Thermal correction to Enthalpy 0.287935 Eh
Thermal correction to Gibbs Free Energy 0.229800 Eh
Sum of electronic and zero-point Energies -861.388742 Eh
Sum of electronic and thermal Energies -861.373770 Eh
Sum of electronic and thermal Enthalpies -861.372825 Eh
Sum of electronic and thermal Free Energies -861.430960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8439 -2.2192 0.0001 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7220 -110.6023 -135.4567 -9.6947 0.0011 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License