GENERAL INFO

Title: 000187045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 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: -1021.33077228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9519 1.1043 0.4181 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3851 -126.8127 -140.2411 6.6416 0.2991 2.9843

JOB |

Energies

Energy Value Units
SCF Done: -1021.33080505 Eh
Zero-point correction 0.313520 Eh
Thermal correction to Energy 0.333103 Eh
Thermal correction to Enthalpy 0.334047 Eh
Thermal correction to Gibbs Free Energy 0.267064 Eh
Sum of electronic and zero-point Energies -1021.017285 Eh
Sum of electronic and thermal Energies -1020.997702 Eh
Sum of electronic and thermal Enthalpies -1020.996758 Eh
Sum of electronic and thermal Free Energies -1021.063741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9674 1.1093 0.3217 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3619 -126.8129 -140.2866 6.6259 0.8067 3.0083

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