GENERAL INFO

Title: 000187268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111787
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: -1096.44372982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9628 1.8510 1.8050 2.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5177 -145.1310 -140.5105 2.9476 10.9037 0.4762

JOB |

Energies

Energy Value Units
SCF Done: -1096.44376792 Eh
Zero-point correction 0.318175 Eh
Thermal correction to Energy 0.338288 Eh
Thermal correction to Enthalpy 0.339232 Eh
Thermal correction to Gibbs Free Energy 0.270651 Eh
Sum of electronic and zero-point Energies -1096.125593 Eh
Sum of electronic and thermal Energies -1096.105480 Eh
Sum of electronic and thermal Enthalpies -1096.104536 Eh
Sum of electronic and thermal Free Energies -1096.173117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7833 -1.8125 1.9270 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6997 -145.3667 -140.7439 -0.0145 -10.3533 0.6164

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