GENERAL INFO

Title: 000144547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 5 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: -916.008009043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3242 -1.1173 0.0075 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6167 -51.1403 -50.2073 -0.0464 -0.0017 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -916.008009552 Eh
Zero-point correction 0.022858 Eh
Thermal correction to Energy 0.031040 Eh
Thermal correction to Enthalpy 0.031984 Eh
Thermal correction to Gibbs Free Energy -0.011284 Eh
Sum of electronic and zero-point Energies -915.985151 Eh
Sum of electronic and thermal Energies -915.976970 Eh
Sum of electronic and thermal Enthalpies -915.976025 Eh
Sum of electronic and thermal Free Energies -916.019294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3262 -1.1150 -0.0008 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6461 -51.3693 -50.2073 -0.0977 0.0012 -0.0002

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