GENERAL INFO

Title: 000269441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Cl
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: -731.706594009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4050 -0.3828 -0.0008 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3189 -55.1150 -51.9919 1.8545 0.0031 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -731.706525252 Eh
Zero-point correction 0.140872 Eh
Thermal correction to Energy 0.147404 Eh
Thermal correction to Enthalpy 0.148348 Eh
Thermal correction to Gibbs Free Energy 0.110031 Eh
Sum of electronic and zero-point Energies -731.565653 Eh
Sum of electronic and thermal Energies -731.559121 Eh
Sum of electronic and thermal Enthalpies -731.558177 Eh
Sum of electronic and thermal Free Energies -731.596494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4353 0.0116 0.0000 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0100 -54.6533 -51.9929 1.1216 0.0000 -0.0001

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