GENERAL INFO

Title: 000118856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.729818239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4011 0.2205 -0.9808 3.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0829 -84.8131 -83.7741 8.1862 1.5740 6.0218

JOB |

Energies

Energy Value Units
SCF Done: -671.729841552 Eh
Zero-point correction 0.254273 Eh
Thermal correction to Energy 0.267324 Eh
Thermal correction to Enthalpy 0.268269 Eh
Thermal correction to Gibbs Free Energy 0.212822 Eh
Sum of electronic and zero-point Energies -671.475568 Eh
Sum of electronic and thermal Energies -671.462517 Eh
Sum of electronic and thermal Enthalpies -671.461573 Eh
Sum of electronic and thermal Free Energies -671.517020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5236 -0.3404 -0.8922 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9913 -78.9924 -90.5299 3.7070 -4.0646 -0.2312

Report data Creative Commons License
This HTML file Creative Commons License