GENERAL INFO

Title: 000194723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 F 1 O 7 P 2
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: -1699.97433475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1480 -3.2982 -0.5632 6.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1083 -138.5919 -134.1284 3.0088 10.8230 -13.0990

JOB |

Energies

Energy Value Units
SCF Done: -1699.97421092 Eh
Zero-point correction 0.289707 Eh
Thermal correction to Energy 0.315271 Eh
Thermal correction to Enthalpy 0.316215 Eh
Thermal correction to Gibbs Free Energy 0.232897 Eh
Sum of electronic and zero-point Energies -1699.684504 Eh
Sum of electronic and thermal Energies -1699.658940 Eh
Sum of electronic and thermal Enthalpies -1699.657996 Eh
Sum of electronic and thermal Free Energies -1699.741314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2418 3.1393 -0.4262 6.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7553 -144.7027 -126.9604 -4.5236 -10.1982 -9.2062

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