GENERAL INFO

Title: 000094086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62009
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: -966.060546158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1951 -1.9095 -1.3647 2.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6819 -96.6928 -94.4977 4.3073 2.5117 -6.0912

JOB |

Energies

Energy Value Units
SCF Done: -966.060525444 Eh
Zero-point correction 0.283376 Eh
Thermal correction to Energy 0.299324 Eh
Thermal correction to Enthalpy 0.300268 Eh
Thermal correction to Gibbs Free Energy 0.239254 Eh
Sum of electronic and zero-point Energies -965.777150 Eh
Sum of electronic and thermal Energies -965.761201 Eh
Sum of electronic and thermal Enthalpies -965.760257 Eh
Sum of electronic and thermal Free Energies -965.821272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3976 -1.8663 1.2252 2.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1705 -95.6113 -93.6522 -4.6968 2.6163 5.2867

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