GENERAL INFO

Title: 000003395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 F 1 O 4
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: -1134.77648889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0348 -1.2281 -3.9615 4.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7840 -126.7825 -143.6650 -0.1245 -0.7101 -7.2568

JOB |

Energies

Energy Value Units
SCF Done: -1134.77648141 Eh
Zero-point correction 0.334231 Eh
Thermal correction to Energy 0.357025 Eh
Thermal correction to Enthalpy 0.357970 Eh
Thermal correction to Gibbs Free Energy 0.279488 Eh
Sum of electronic and zero-point Energies -1134.442250 Eh
Sum of electronic and thermal Energies -1134.419456 Eh
Sum of electronic and thermal Enthalpies -1134.418512 Eh
Sum of electronic and thermal Free Energies -1134.496993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8585 1.0751 -4.0469 4.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2467 -126.1264 -144.0506 -0.1939 0.8822 6.3946

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