GENERAL INFO

Title: 000031185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -977.773369518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5610 0.6522 1.4930 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4436 -96.5240 -120.5338 0.9614 -3.2855 4.9872

JOB |

Energies

Energy Value Units
SCF Done: -977.773365439 Eh
Zero-point correction 0.223271 Eh
Thermal correction to Energy 0.241012 Eh
Thermal correction to Enthalpy 0.241956 Eh
Thermal correction to Gibbs Free Energy 0.176194 Eh
Sum of electronic and zero-point Energies -977.550094 Eh
Sum of electronic and thermal Energies -977.532354 Eh
Sum of electronic and thermal Enthalpies -977.531409 Eh
Sum of electronic and thermal Free Energies -977.597171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5294 -0.7910 -1.4361 1.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7215 -95.7459 -120.9326 -0.5579 3.2511 2.5881

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