GENERAL INFO

Title: 000164593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 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: -871.408299665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5817 0.3899 2.2445 4.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2146 -88.5875 -76.4763 1.1122 -9.7178 3.5518

JOB |

Energies

Energy Value Units
SCF Done: -871.408296178 Eh
Zero-point correction 0.146795 Eh
Thermal correction to Energy 0.160573 Eh
Thermal correction to Enthalpy 0.161517 Eh
Thermal correction to Gibbs Free Energy 0.103461 Eh
Sum of electronic and zero-point Energies -871.261501 Eh
Sum of electronic and thermal Energies -871.247723 Eh
Sum of electronic and thermal Enthalpies -871.246779 Eh
Sum of electronic and thermal Free Energies -871.304835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6751 -2.1203 -0.1226 4.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3778 -77.1036 -88.8679 -10.3884 1.3004 2.4880

Report data Creative Commons License
This HTML file Creative Commons License