GENERAL INFO

Title: 000081308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 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: -979.680705292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7467 1.5428 0.0007 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0862 -78.1373 -94.9276 1.1247 -0.0038 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -979.680738751 Eh
Zero-point correction 0.226306 Eh
Thermal correction to Energy 0.239588 Eh
Thermal correction to Enthalpy 0.240532 Eh
Thermal correction to Gibbs Free Energy 0.186927 Eh
Sum of electronic and zero-point Energies -979.454433 Eh
Sum of electronic and thermal Energies -979.441150 Eh
Sum of electronic and thermal Enthalpies -979.440206 Eh
Sum of electronic and thermal Free Energies -979.493811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8489 1.3453 0.0016 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4244 -77.9028 -94.9281 -1.0330 -0.0039 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License