GENERAL INFO

Title: 000160456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 1 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: -594.577579411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2502 -4.7882 -0.0001 4.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0184 -59.2895 -63.7454 5.4251 0.0006 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -594.577579851 Eh
Zero-point correction 0.107608 Eh
Thermal correction to Energy 0.117020 Eh
Thermal correction to Enthalpy 0.117964 Eh
Thermal correction to Gibbs Free Energy 0.072713 Eh
Sum of electronic and zero-point Energies -594.469972 Eh
Sum of electronic and thermal Energies -594.460560 Eh
Sum of electronic and thermal Enthalpies -594.459616 Eh
Sum of electronic and thermal Free Energies -594.504867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2139 -4.7899 -0.0001 4.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1016 -59.2752 -63.7455 -5.4211 -0.0007 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License