GENERAL INFO

Title: 000007305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 F 1 O 2 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: -867.178407934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4064 0.4419 -3.4029 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6492 -77.3574 -86.0973 7.4592 -7.3396 0.6378

JOB |

Energies

Energy Value Units
SCF Done: -867.178414564 Eh
Zero-point correction 0.223449 Eh
Thermal correction to Energy 0.238506 Eh
Thermal correction to Enthalpy 0.239450 Eh
Thermal correction to Gibbs Free Energy 0.181463 Eh
Sum of electronic and zero-point Energies -866.954966 Eh
Sum of electronic and thermal Energies -866.939908 Eh
Sum of electronic and thermal Enthalpies -866.938964 Eh
Sum of electronic and thermal Free Energies -866.996952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1304 1.1843 3.0433 3.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2293 -78.6474 -79.3820 0.7644 11.3150 1.5904

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