GENERAL INFO

Title: 000157258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.268336947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7611 1.2918 0.0241 1.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5910 -72.4311 -94.9683 1.1143 0.0137 0.3953

JOB |

Energies

Energy Value Units
SCF Done: -595.268346935 Eh
Zero-point correction 0.228469 Eh
Thermal correction to Energy 0.240911 Eh
Thermal correction to Enthalpy 0.241855 Eh
Thermal correction to Gibbs Free Energy 0.190048 Eh
Sum of electronic and zero-point Energies -595.039878 Eh
Sum of electronic and thermal Energies -595.027436 Eh
Sum of electronic and thermal Enthalpies -595.026492 Eh
Sum of electronic and thermal Free Energies -595.078299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7837 -1.2784 0.0022 1.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6141 -72.3836 -94.9751 1.2130 -0.0157 0.0105

Report data Creative Commons License
This HTML file Creative Commons License