GENERAL INFO

Title: 000223117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10F2
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: -548.003970648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.7252 -0.0456 1.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9186 -57.6152 -65.1466 0.0015 0.0001 -0.1796

JOB |

Energies

Energy Value Units
SCF Done: -548.003969063 Eh
Zero-point correction 0.163612 Eh
Thermal correction to Energy 0.174483 Eh
Thermal correction to Enthalpy 0.175428 Eh
Thermal correction to Gibbs Free Energy 0.127190 Eh
Sum of electronic and zero-point Energies -547.840357 Eh
Sum of electronic and thermal Energies -547.829486 Eh
Sum of electronic and thermal Enthalpies -547.828541 Eh
Sum of electronic and thermal Free Energies -547.876779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.7247 0.0606 1.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9187 -57.5515 -65.1489 -0.0013 -0.0002 0.1093

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