GENERAL INFO

Title: 000164167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 4 N 2 O 1
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: -1237.67473365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0447 -3.2975 0.3512 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9784 -124.1054 -134.4433 -16.4484 -10.3045 -0.6997

JOB |

Energies

Energy Value Units
SCF Done: -1237.67474593 Eh
Zero-point correction 0.255473 Eh
Thermal correction to Energy 0.275588 Eh
Thermal correction to Enthalpy 0.276532 Eh
Thermal correction to Gibbs Free Energy 0.202882 Eh
Sum of electronic and zero-point Energies -1237.419273 Eh
Sum of electronic and thermal Energies -1237.399158 Eh
Sum of electronic and thermal Enthalpies -1237.398214 Eh
Sum of electronic and thermal Free Energies -1237.471864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9983 3.3640 -0.2336 5.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8630 -123.1701 -134.4172 15.7201 10.8782 -0.0615

Report data Creative Commons License
This HTML file Creative Commons License