GENERAL INFO

Title: 000075562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 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: -734.132403081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1532 -0.3512 -2.2076 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7715 -55.9978 -57.9124 0.6233 4.0664 -0.2230

JOB |

Energies

Energy Value Units
SCF Done: -734.132364427 Eh
Zero-point correction 0.186549 Eh
Thermal correction to Energy 0.194820 Eh
Thermal correction to Enthalpy 0.195764 Eh
Thermal correction to Gibbs Free Energy 0.153568 Eh
Sum of electronic and zero-point Energies -733.945815 Eh
Sum of electronic and thermal Energies -733.937544 Eh
Sum of electronic and thermal Enthalpies -733.936600 Eh
Sum of electronic and thermal Free Energies -733.978796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6050 0.3227 1.9100 2.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6207 -55.9127 -55.9420 -0.3246 -2.6882 0.1854

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