GENERAL INFO

Title: 000123509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -929.126977569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3941 -1.2131 -1.7836 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4556 -93.3487 -88.9732 5.6730 4.6606 -3.8054

JOB |

Energies

Energy Value Units
SCF Done: -929.126949780 Eh
Zero-point correction 0.299454 Eh
Thermal correction to Energy 0.316067 Eh
Thermal correction to Enthalpy 0.317011 Eh
Thermal correction to Gibbs Free Energy 0.252273 Eh
Sum of electronic and zero-point Energies -928.827496 Eh
Sum of electronic and thermal Energies -928.810883 Eh
Sum of electronic and thermal Enthalpies -928.809939 Eh
Sum of electronic and thermal Free Energies -928.874676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4274 1.2917 1.7195 2.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0923 -93.7321 -88.1045 -5.2350 -4.0621 -3.0289

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