GENERAL INFO

Title: 000291076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N
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: -748.646733894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7867 1.5058 0.6409 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3334 -104.8490 -108.8705 1.0944 1.1514 7.0845

JOB |

Energies

Energy Value Units
SCF Done: -748.646765671 Eh
Zero-point correction 0.272746 Eh
Thermal correction to Energy 0.288118 Eh
Thermal correction to Enthalpy 0.289063 Eh
Thermal correction to Gibbs Free Energy 0.228776 Eh
Sum of electronic and zero-point Energies -748.374019 Eh
Sum of electronic and thermal Energies -748.358647 Eh
Sum of electronic and thermal Enthalpies -748.357703 Eh
Sum of electronic and thermal Free Energies -748.417990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 1.6296 -0.1037 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2481 -100.0507 -113.8087 1.5183 0.1253 2.4132

Report data Creative Commons License
This HTML file Creative Commons License