GENERAL INFO

Title: 000128645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 2 O 3
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: -1002.95889969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5847 -3.1465 2.0255 4.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4413 -117.8825 -105.4753 -7.7456 7.0386 -1.2138

JOB |

Energies

Energy Value Units
SCF Done: -1002.95890086 Eh
Zero-point correction 0.233946 Eh
Thermal correction to Energy 0.251920 Eh
Thermal correction to Enthalpy 0.252865 Eh
Thermal correction to Gibbs Free Energy 0.185714 Eh
Sum of electronic and zero-point Energies -1002.724954 Eh
Sum of electronic and thermal Energies -1002.706980 Eh
Sum of electronic and thermal Enthalpies -1002.706036 Eh
Sum of electronic and thermal Free Energies -1002.773186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6967 -3.1138 -1.9287 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2298 -106.4043 -117.5159 -9.2168 -3.8395 -4.3847

Report data Creative Commons License
This HTML file Creative Commons License