GENERAL INFO

Title: 000090042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57630
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: -966.062697613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5500 -0.0004 -1.7205 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9577 -85.2220 -96.2005 0.0022 8.4753 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -966.062693453 Eh
Zero-point correction 0.283221 Eh
Thermal correction to Energy 0.299270 Eh
Thermal correction to Enthalpy 0.300215 Eh
Thermal correction to Gibbs Free Energy 0.238595 Eh
Sum of electronic and zero-point Energies -965.779472 Eh
Sum of electronic and thermal Energies -965.763423 Eh
Sum of electronic and thermal Enthalpies -965.762479 Eh
Sum of electronic and thermal Free Energies -965.824099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6637 0.0000 -1.5394 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6968 -85.2224 -94.8260 -0.0001 7.4625 0.0002

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