GENERAL INFO

Title: 000073896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 2 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: -926.616865989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.9688 -0.5896 1.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9785 -107.5262 -108.5951 2.5929 4.6755 -0.4923

JOB |

Energies

Energy Value Units
SCF Done: -926.616768931 Eh
Zero-point correction 0.208495 Eh
Thermal correction to Energy 0.224352 Eh
Thermal correction to Enthalpy 0.225296 Eh
Thermal correction to Gibbs Free Energy 0.162959 Eh
Sum of electronic and zero-point Energies -926.408274 Eh
Sum of electronic and thermal Energies -926.392417 Eh
Sum of electronic and thermal Enthalpies -926.391473 Eh
Sum of electronic and thermal Free Energies -926.453810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 -0.0050 1.1345 1.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4852 -108.2460 -107.3420 -4.9736 0.0075 -0.0536

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