GENERAL INFO

Title: 000012007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6741
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: -785.838996253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 2.0163 0.0539 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3346 -55.3547 -64.9820 6.2717 -0.0554 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -785.839001139 Eh
Zero-point correction 0.132584 Eh
Thermal correction to Energy 0.141652 Eh
Thermal correction to Enthalpy 0.142596 Eh
Thermal correction to Gibbs Free Energy 0.098041 Eh
Sum of electronic and zero-point Energies -785.706417 Eh
Sum of electronic and thermal Energies -785.697349 Eh
Sum of electronic and thermal Enthalpies -785.696405 Eh
Sum of electronic and thermal Free Energies -785.740960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 1.9966 0.0515 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6238 -52.1557 -64.9809 6.1053 -0.0903 -0.0241

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