GENERAL INFO

Title: 000011626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 1 F 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: -873.739658442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 -0.0069 0.0003 0.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9638 -68.4231 -67.4005 -11.5543 -0.2196 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -873.739662659 Eh
Zero-point correction 0.226266 Eh
Thermal correction to Energy 0.239307 Eh
Thermal correction to Enthalpy 0.240252 Eh
Thermal correction to Gibbs Free Energy 0.184202 Eh
Sum of electronic and zero-point Energies -873.513397 Eh
Sum of electronic and thermal Energies -873.500355 Eh
Sum of electronic and thermal Enthalpies -873.499411 Eh
Sum of electronic and thermal Free Energies -873.555460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1444 -0.0091 0.0001 0.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1362 -68.0973 -67.3997 -10.8722 -0.0073 -0.0004

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