GENERAL INFO

Title: 000184408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -944.034359077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8108 3.7675 -0.9748 4.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8803 -137.4122 -120.9622 5.6689 -4.6450 12.1228

JOB |

Energies

Energy Value Units
SCF Done: -944.034293754 Eh
Zero-point correction 0.281618 Eh
Thermal correction to Energy 0.298323 Eh
Thermal correction to Enthalpy 0.299267 Eh
Thermal correction to Gibbs Free Energy 0.236079 Eh
Sum of electronic and zero-point Energies -943.752676 Eh
Sum of electronic and thermal Energies -943.735971 Eh
Sum of electronic and thermal Enthalpies -943.735027 Eh
Sum of electronic and thermal Free Energies -943.798215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8647 3.7862 0.7072 4.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1357 -139.5409 -119.1752 -6.6636 -4.1209 -10.5890

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