GENERAL INFO

Title: 000078972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 F 24
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: -2926.83582994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 0.0121 0.2559 0.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3147 -219.7568 -220.2332 -0.0819 -0.7975 -0.1690

JOB |

Energies

Energy Value Units
SCF Done: -2926.83580720 Eh
Zero-point correction 0.143822 Eh
Thermal correction to Energy 0.177778 Eh
Thermal correction to Enthalpy 0.178722 Eh
Thermal correction to Gibbs Free Energy 0.083467 Eh
Sum of electronic and zero-point Energies -2926.691985 Eh
Sum of electronic and thermal Energies -2926.658030 Eh
Sum of electronic and thermal Enthalpies -2926.657085 Eh
Sum of electronic and thermal Free Energies -2926.752340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1289 0.0112 -0.2563 0.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3213 -219.7514 -220.2342 0.0665 -0.8002 0.1525

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