GENERAL INFO

Title: 000009544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -952.241579970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9679 3.0287 0.8621 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3198 -84.5545 -81.1214 -3.9176 -10.2805 -0.8095

JOB |

Energies

Energy Value Units
SCF Done: -952.241603807 Eh
Zero-point correction 0.281935 Eh
Thermal correction to Energy 0.297678 Eh
Thermal correction to Enthalpy 0.298623 Eh
Thermal correction to Gibbs Free Energy 0.235372 Eh
Sum of electronic and zero-point Energies -951.959669 Eh
Sum of electronic and thermal Energies -951.943925 Eh
Sum of electronic and thermal Enthalpies -951.942981 Eh
Sum of electronic and thermal Free Energies -952.006232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0131 2.9763 0.9369 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1054 -84.3577 -81.0439 -5.9685 -10.6696 -0.9780

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