GENERAL INFO

Title: 000124539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 2 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: -1046.73555998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8588 -2.1320 -1.9829 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1738 -123.6150 -128.8524 -0.3314 1.1257 7.6052

JOB |

Energies

Energy Value Units
SCF Done: -1046.73548675 Eh
Zero-point correction 0.335024 Eh
Thermal correction to Energy 0.356282 Eh
Thermal correction to Enthalpy 0.357226 Eh
Thermal correction to Gibbs Free Energy 0.286718 Eh
Sum of electronic and zero-point Energies -1046.400463 Eh
Sum of electronic and thermal Energies -1046.379205 Eh
Sum of electronic and thermal Enthalpies -1046.378261 Eh
Sum of electronic and thermal Free Energies -1046.448769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9489 2.1488 1.8754 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0870 -123.1924 -129.1023 -0.1705 -1.0883 7.6985

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