GENERAL INFO

Title: 000010011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 F 1 O 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: -602.717217959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 2.6607 -1.9702 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8567 -71.3424 -78.0451 -9.3958 -1.2013 3.0184

JOB |

Energies

Energy Value Units
SCF Done: -602.717220417 Eh
Zero-point correction 0.248093 Eh
Thermal correction to Energy 0.262773 Eh
Thermal correction to Enthalpy 0.263717 Eh
Thermal correction to Gibbs Free Energy 0.202222 Eh
Sum of electronic and zero-point Energies -602.469127 Eh
Sum of electronic and thermal Energies -602.454448 Eh
Sum of electronic and thermal Enthalpies -602.453504 Eh
Sum of electronic and thermal Free Energies -602.514998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0514 2.6272 -2.0141 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8349 -71.2006 -78.2295 -9.2175 -1.1702 2.7851

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