GENERAL INFO

Title: 000160442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 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: -784.347487796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8081 1.9160 0.0001 2.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3201 -99.7929 -122.3352 3.2928 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -784.347488983 Eh
Zero-point correction 0.237746 Eh
Thermal correction to Energy 0.250750 Eh
Thermal correction to Enthalpy 0.251694 Eh
Thermal correction to Gibbs Free Energy 0.198429 Eh
Sum of electronic and zero-point Energies -784.109743 Eh
Sum of electronic and thermal Energies -784.096739 Eh
Sum of electronic and thermal Enthalpies -784.095795 Eh
Sum of electronic and thermal Free Energies -784.149060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8045 -1.9175 0.0001 2.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2745 -99.8270 -122.3352 3.2400 -0.0001 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License