GENERAL INFO

Title: 000283629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28Cl2
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: -1507.47417941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0287 2.3752 -0.6475 2.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6609 -127.0941 -120.9437 -10.9944 4.1903 1.2893

JOB |

Energies

Energy Value Units
SCF Done: -1507.47415264 Eh
Zero-point correction 0.395486 Eh
Thermal correction to Energy 0.417702 Eh
Thermal correction to Enthalpy 0.418646 Eh
Thermal correction to Gibbs Free Energy 0.339065 Eh
Sum of electronic and zero-point Energies -1507.078667 Eh
Sum of electronic and thermal Energies -1507.056451 Eh
Sum of electronic and thermal Enthalpies -1507.055507 Eh
Sum of electronic and thermal Free Energies -1507.135088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 2.3703 -0.7753 2.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1474 -125.2251 -121.0506 -10.4863 4.5546 1.2225

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