GENERAL INFO

Title: 000064433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -677.651942219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0647 0.1796 0.0047 5.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6337 -84.8766 -78.8509 0.4027 0.0178 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -677.651948662 Eh
Zero-point correction 0.243732 Eh
Thermal correction to Energy 0.254881 Eh
Thermal correction to Enthalpy 0.255825 Eh
Thermal correction to Gibbs Free Energy 0.207050 Eh
Sum of electronic and zero-point Energies -677.408217 Eh
Sum of electronic and thermal Energies -677.397068 Eh
Sum of electronic and thermal Enthalpies -677.396124 Eh
Sum of electronic and thermal Free Energies -677.444899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0462 -0.4700 -0.0015 5.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1266 -84.9844 -78.8508 -1.1754 -0.0063 -0.0012

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