GENERAL INFO

Title: 000168079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103153
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: -867.178381198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3866 -0.4523 -3.4037 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7305 -77.1405 -86.3313 -7.6250 -7.1618 -0.6254

JOB |

Energies

Energy Value Units
SCF Done: -867.178406883 Eh
Zero-point correction 0.223407 Eh
Thermal correction to Energy 0.238486 Eh
Thermal correction to Enthalpy 0.239430 Eh
Thermal correction to Gibbs Free Energy 0.181313 Eh
Sum of electronic and zero-point Energies -866.955000 Eh
Sum of electronic and thermal Energies -866.939921 Eh
Sum of electronic and thermal Enthalpies -866.938977 Eh
Sum of electronic and thermal Free Energies -866.997094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1455 1.1140 3.0638 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3206 -78.7380 -79.2435 -0.5094 -11.3890 1.5736

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