GENERAL INFO

Title: 000096070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Br 1 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: -669.609765240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1094 -2.2713 0.0416 2.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0673 -59.2116 -59.3309 0.7300 0.0702 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -669.609767301 Eh
Zero-point correction 0.140616 Eh
Thermal correction to Energy 0.149959 Eh
Thermal correction to Enthalpy 0.150903 Eh
Thermal correction to Gibbs Free Energy 0.103227 Eh
Sum of electronic and zero-point Energies -669.469151 Eh
Sum of electronic and thermal Energies -669.459808 Eh
Sum of electronic and thermal Enthalpies -669.458864 Eh
Sum of electronic and thermal Free Energies -669.506540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1708 2.2679 -0.0001 2.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7199 -58.4699 -59.3302 -3.3980 -0.0008 -0.0005

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