GENERAL INFO

Title: 000142659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -735.336448284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0490 -2.3067 -1.3972 2.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7551 -62.7317 -59.1559 2.0422 1.1919 -2.8767

JOB |

Energies

Energy Value Units
SCF Done: -735.336452967 Eh
Zero-point correction 0.204091 Eh
Thermal correction to Energy 0.215010 Eh
Thermal correction to Enthalpy 0.215955 Eh
Thermal correction to Gibbs Free Energy 0.168003 Eh
Sum of electronic and zero-point Energies -735.132362 Eh
Sum of electronic and thermal Energies -735.121443 Eh
Sum of electronic and thermal Enthalpies -735.120498 Eh
Sum of electronic and thermal Free Energies -735.168450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3992 2.4792 0.9844 2.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4108 -61.9292 -58.1609 -2.6454 -0.9983 -1.6183

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