GENERAL INFO

Title: 000101036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 2 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: -813.421036356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7873 -1.0812 0.9549 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5831 -96.7304 -97.4182 -2.8015 -4.1707 2.1434

JOB |

Energies

Energy Value Units
SCF Done: -813.420999881 Eh
Zero-point correction 0.198124 Eh
Thermal correction to Energy 0.212694 Eh
Thermal correction to Enthalpy 0.213638 Eh
Thermal correction to Gibbs Free Energy 0.155501 Eh
Sum of electronic and zero-point Energies -813.222875 Eh
Sum of electronic and thermal Energies -813.208306 Eh
Sum of electronic and thermal Enthalpies -813.207362 Eh
Sum of electronic and thermal Free Energies -813.265499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6924 -1.4618 0.2899 1.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4902 -99.5910 -95.7430 -2.1424 -5.2043 0.0153

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