GENERAL INFO

Title: 000187267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 O 3
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: -1096.44690223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2763 2.5987 0.4420 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3154 -136.0161 -142.6023 -3.7086 -4.4198 -4.7965

JOB |

Energies

Energy Value Units
SCF Done: -1096.44690946 Eh
Zero-point correction 0.317603 Eh
Thermal correction to Energy 0.338331 Eh
Thermal correction to Enthalpy 0.339275 Eh
Thermal correction to Gibbs Free Energy 0.269168 Eh
Sum of electronic and zero-point Energies -1096.129307 Eh
Sum of electronic and thermal Energies -1096.108579 Eh
Sum of electronic and thermal Enthalpies -1096.107635 Eh
Sum of electronic and thermal Free Energies -1096.177741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2774 -2.6138 -0.3398 2.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2575 -136.4631 -142.2122 4.0903 4.2950 -4.9954

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