GENERAL INFO

Title: 000190049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 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: -1172.38732380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3815 3.3082 1.5177 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0913 -144.0293 -158.2914 4.0634 -4.3795 -3.1245

JOB |

Energies

Energy Value Units
SCF Done: -1172.38736115 Eh
Zero-point correction 0.317481 Eh
Thermal correction to Energy 0.337132 Eh
Thermal correction to Enthalpy 0.338076 Eh
Thermal correction to Gibbs Free Energy 0.270358 Eh
Sum of electronic and zero-point Energies -1172.069880 Eh
Sum of electronic and thermal Energies -1172.050229 Eh
Sum of electronic and thermal Enthalpies -1172.049285 Eh
Sum of electronic and thermal Free Energies -1172.117003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5197 3.3161 1.4577 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8410 -143.6671 -158.0300 4.8106 -4.4295 -3.0377

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