GENERAL INFO

Title: 000130506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 1 O 1
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: -792.753449238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8576 1.3463 -0.0185 4.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5477 -89.6848 -112.0149 -12.4485 0.1922 -0.4245

JOB |

Energies

Energy Value Units
SCF Done: -792.753451294 Eh
Zero-point correction 0.260634 Eh
Thermal correction to Energy 0.277688 Eh
Thermal correction to Enthalpy 0.278632 Eh
Thermal correction to Gibbs Free Energy 0.214731 Eh
Sum of electronic and zero-point Energies -792.492817 Eh
Sum of electronic and thermal Energies -792.475763 Eh
Sum of electronic and thermal Enthalpies -792.474819 Eh
Sum of electronic and thermal Free Energies -792.538721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8468 -1.3767 0.0035 4.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2188 -89.4864 -112.0231 -12.1856 0.0240 0.0089

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