GENERAL INFO

Title: 000067724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 10
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: -1149.77471268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0022 0.0036 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7528 -77.7361 -77.9798 -0.0029 -0.0084 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1149.77472068 Eh
Zero-point correction 0.047595 Eh
Thermal correction to Energy 0.060829 Eh
Thermal correction to Enthalpy 0.061774 Eh
Thermal correction to Gibbs Free Energy 0.007580 Eh
Sum of electronic and zero-point Energies -1149.727126 Eh
Sum of electronic and thermal Energies -1149.713891 Eh
Sum of electronic and thermal Enthalpies -1149.712947 Eh
Sum of electronic and thermal Free Energies -1149.767141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0022 0.0036 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7527 -77.7357 -77.9803 0.0000 0.0055 -0.0003

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