GENERAL INFO

Title: 000077802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -785.817866268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7125 1.7270 -0.5545 1.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5136 -55.2836 -60.8566 0.9825 0.2005 -0.8060

JOB |

Energies

Energy Value Units
SCF Done: -785.817875023 Eh
Zero-point correction 0.133368 Eh
Thermal correction to Energy 0.142049 Eh
Thermal correction to Enthalpy 0.142994 Eh
Thermal correction to Gibbs Free Energy 0.098949 Eh
Sum of electronic and zero-point Energies -785.684507 Eh
Sum of electronic and thermal Energies -785.675826 Eh
Sum of electronic and thermal Enthalpies -785.674881 Eh
Sum of electronic and thermal Free Energies -785.718926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 1.5803 0.5677 1.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8424 -54.7908 -60.8699 1.8940 0.5243 0.8755

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