GENERAL INFO

Title: 000088034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -966.065324127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1404 0.0304 -1.8941 2.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7440 -86.6362 -96.8099 0.1169 -8.7539 0.0623

JOB |

Energies

Energy Value Units
SCF Done: -966.065328665 Eh
Zero-point correction 0.282645 Eh
Thermal correction to Energy 0.298612 Eh
Thermal correction to Enthalpy 0.299556 Eh
Thermal correction to Gibbs Free Energy 0.239614 Eh
Sum of electronic and zero-point Energies -965.782684 Eh
Sum of electronic and thermal Energies -965.766716 Eh
Sum of electronic and thermal Enthalpies -965.765772 Eh
Sum of electronic and thermal Free Energies -965.825715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2401 0.0310 -1.7750 2.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4123 -86.6361 -95.5701 0.1119 -7.9604 0.0567

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