GENERAL INFO

Title: 000189385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1018.94399796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 -0.8368 -0.6576 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6197 -128.7522 -134.9276 -4.8250 3.0682 0.0761

JOB |

Energies

Energy Value Units
SCF Done: -1018.94402813 Eh
Zero-point correction 0.271192 Eh
Thermal correction to Energy 0.288185 Eh
Thermal correction to Enthalpy 0.289129 Eh
Thermal correction to Gibbs Free Energy 0.227196 Eh
Sum of electronic and zero-point Energies -1018.672837 Eh
Sum of electronic and thermal Energies -1018.655844 Eh
Sum of electronic and thermal Enthalpies -1018.654899 Eh
Sum of electronic and thermal Free Energies -1018.716832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6223 0.7827 0.6026 2.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4911 -128.8140 -135.0053 4.9057 -2.2137 0.8368

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