GENERAL INFO

Title: 000021495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1016.57205022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8585 0.2148 -0.0112 0.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4605 -96.7798 -97.2448 0.0128 0.1231 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -1016.57203285 Eh
Zero-point correction 0.214850 Eh
Thermal correction to Energy 0.226767 Eh
Thermal correction to Enthalpy 0.227711 Eh
Thermal correction to Gibbs Free Energy 0.176594 Eh
Sum of electronic and zero-point Energies -1016.357183 Eh
Sum of electronic and thermal Energies -1016.345266 Eh
Sum of electronic and thermal Enthalpies -1016.344322 Eh
Sum of electronic and thermal Free Energies -1016.395439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8548 0.2288 0.0124 0.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6362 -96.8954 -97.2465 0.0536 0.1134 -0.1094

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