GENERAL INFO

Title: 000102790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -774.577357329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 -2.0994 0.5232 2.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7923 -68.7484 -64.6458 -6.2020 1.1151 -0.1497

JOB |

Energies

Energy Value Units
SCF Done: -774.577374731 Eh
Zero-point correction 0.232783 Eh
Thermal correction to Energy 0.244801 Eh
Thermal correction to Enthalpy 0.245746 Eh
Thermal correction to Gibbs Free Energy 0.193937 Eh
Sum of electronic and zero-point Energies -774.344592 Eh
Sum of electronic and thermal Energies -774.332573 Eh
Sum of electronic and thermal Enthalpies -774.331629 Eh
Sum of electronic and thermal Free Energies -774.383437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1368 -1.9153 -0.4881 2.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7319 -65.6487 -64.7259 5.2164 0.8760 0.3297

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