GENERAL INFO

Title: 000197408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 18 O 4
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: -2476.70566640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5630 -182.6647 -182.7978 -0.1025 -0.4385 0.0686

JOB |

Energies

Energy Value Units
SCF Done: -2476.70551054 Eh
Zero-point correction 0.118272 Eh
Thermal correction to Energy 0.148245 Eh
Thermal correction to Enthalpy 0.149189 Eh
Thermal correction to Gibbs Free Energy 0.054227 Eh
Sum of electronic and zero-point Energies -2476.587238 Eh
Sum of electronic and thermal Energies -2476.557266 Eh
Sum of electronic and thermal Enthalpies -2476.556322 Eh
Sum of electronic and thermal Free Energies -2476.651283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5672 -182.7564 -182.7076 0.2326 0.3944 -0.0800

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