GENERAL INFO

Title: 000009178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8230
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: -861.671259963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3676 -0.0001 1.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9057 -106.1439 -135.5943 -0.0001 0.0004 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -861.671259955 Eh
Zero-point correction 0.271444 Eh
Thermal correction to Energy 0.286283 Eh
Thermal correction to Enthalpy 0.287227 Eh
Thermal correction to Gibbs Free Energy 0.229718 Eh
Sum of electronic and zero-point Energies -861.399816 Eh
Sum of electronic and thermal Energies -861.384977 Eh
Sum of electronic and thermal Enthalpies -861.384033 Eh
Sum of electronic and thermal Free Energies -861.441542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3676 0.0001 1.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9057 -106.1048 -135.5943 0.0001 -0.0004 0.0011

Report data Creative Commons License
This HTML file Creative Commons License