GENERAL INFO

Title: 000287595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN
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: -1055.80220399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7603 -3.1219 0.0111 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9948 -100.8823 -100.1624 -13.5454 0.2142 0.2106

JOB |

Energies

Energy Value Units
SCF Done: -1055.80220688 Eh
Zero-point correction 0.240795 Eh
Thermal correction to Energy 0.255525 Eh
Thermal correction to Enthalpy 0.256469 Eh
Thermal correction to Gibbs Free Energy 0.195503 Eh
Sum of electronic and zero-point Energies -1055.561412 Eh
Sum of electronic and thermal Energies -1055.546682 Eh
Sum of electronic and thermal Enthalpies -1055.545738 Eh
Sum of electronic and thermal Free Energies -1055.606703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9846 -2.9079 -0.0079 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1575 -97.7729 -100.1603 -11.8480 0.1499 0.1822

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