GENERAL INFO

Title: 000058984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 12 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: -1921.05327916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5704 -0.4583 3.2798 5.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1542 -162.6805 -152.4234 -2.5217 -5.6007 9.8509

JOB |

Energies

Energy Value Units
SCF Done: -1921.05324766 Eh
Zero-point correction 0.195434 Eh
Thermal correction to Energy 0.222985 Eh
Thermal correction to Enthalpy 0.223929 Eh
Thermal correction to Gibbs Free Energy 0.132627 Eh
Sum of electronic and zero-point Energies -1920.857814 Eh
Sum of electronic and thermal Energies -1920.830262 Eh
Sum of electronic and thermal Enthalpies -1920.829318 Eh
Sum of electronic and thermal Free Energies -1920.920621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6527 -0.8409 3.0815 5.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7909 -165.0811 -149.9112 -1.0816 -4.9311 8.7989

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