GENERAL INFO

Title: 000136265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 3 P 1
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: -758.188845983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4240 0.0285 0.3248 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7549 -46.6798 -51.9233 -0.0104 0.6029 -0.1015

JOB |

Energies

Energy Value Units
SCF Done: -758.188843880 Eh
Zero-point correction 0.087587 Eh
Thermal correction to Energy 0.096757 Eh
Thermal correction to Enthalpy 0.097701 Eh
Thermal correction to Gibbs Free Energy 0.053304 Eh
Sum of electronic and zero-point Energies -758.101257 Eh
Sum of electronic and thermal Energies -758.092087 Eh
Sum of electronic and thermal Enthalpies -758.091143 Eh
Sum of electronic and thermal Free Energies -758.135540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3840 -0.0021 0.6150 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7186 -46.6776 -51.7169 0.0007 -1.1476 0.0013

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