GENERAL INFO

Title: 000257246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3F6NO
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: -882.359792634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4426 3.6142 0.0207 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5312 -63.9994 -66.7042 6.1586 0.0000 0.0301

JOB |

Energies

Energy Value Units
SCF Done: -882.359792594 Eh
Zero-point correction 0.078201 Eh
Thermal correction to Energy 0.089225 Eh
Thermal correction to Enthalpy 0.090169 Eh
Thermal correction to Gibbs Free Energy 0.039556 Eh
Sum of electronic and zero-point Energies -882.281592 Eh
Sum of electronic and thermal Energies -882.270568 Eh
Sum of electronic and thermal Enthalpies -882.269623 Eh
Sum of electronic and thermal Free Energies -882.320237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4346 3.6196 -0.0129 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7605 -63.7157 -66.7042 -6.0558 0.0082 -0.0202

Report data Creative Commons License
This HTML file Creative Commons License