GENERAL INFO

Title: 000198014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 N 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: -1172.19334714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7003 -1.4702 0.6554 2.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1243 -126.1445 -113.4894 26.0788 0.2742 6.7256

JOB |

Energies

Energy Value Units
SCF Done: -1172.19335413 Eh
Zero-point correction 0.206524 Eh
Thermal correction to Energy 0.225731 Eh
Thermal correction to Enthalpy 0.226675 Eh
Thermal correction to Gibbs Free Energy 0.155498 Eh
Sum of electronic and zero-point Energies -1171.986830 Eh
Sum of electronic and thermal Energies -1171.967624 Eh
Sum of electronic and thermal Enthalpies -1171.966679 Eh
Sum of electronic and thermal Free Energies -1172.037856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6375 -1.5097 0.7217 2.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3335 -124.4435 -113.6807 26.1954 -0.1439 6.3007

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