GENERAL INFO

Title: 000067629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -1069.99424745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2922 -4.3130 -1.6452 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3639 -108.0618 -100.6532 -0.5589 -0.6885 -0.7294

JOB |

Energies

Energy Value Units
SCF Done: -1069.99426647 Eh
Zero-point correction 0.365233 Eh
Thermal correction to Energy 0.385128 Eh
Thermal correction to Enthalpy 0.386072 Eh
Thermal correction to Gibbs Free Energy 0.310995 Eh
Sum of electronic and zero-point Energies -1069.629034 Eh
Sum of electronic and thermal Energies -1069.609139 Eh
Sum of electronic and thermal Enthalpies -1069.608194 Eh
Sum of electronic and thermal Free Energies -1069.683272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 -4.4457 1.2084 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9827 -107.1804 -100.5077 -1.9489 0.0486 -0.2886

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