GENERAL INFO

Title: 000070272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47238
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: -785.823544378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7263 0.6872 -0.1491 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4053 -52.3194 -64.9350 -0.1603 0.4059 0.4125

JOB |

Energies

Energy Value Units
SCF Done: -785.823551002 Eh
Zero-point correction 0.132917 Eh
Thermal correction to Energy 0.141752 Eh
Thermal correction to Enthalpy 0.142697 Eh
Thermal correction to Gibbs Free Energy 0.098874 Eh
Sum of electronic and zero-point Energies -785.690634 Eh
Sum of electronic and thermal Energies -785.681799 Eh
Sum of electronic and thermal Enthalpies -785.680854 Eh
Sum of electronic and thermal Free Energies -785.724677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7396 0.6058 0.0048 4.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0817 -52.2629 -64.9684 0.6303 0.0211 0.0075

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