GENERAL INFO

Title: 000211826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12F3NO3
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: -1119.27383390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3701 -2.7131 -1.1307 7.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2615 -133.0774 -116.3935 -12.4677 -3.9699 -1.3647

JOB |

Energies

Energy Value Units
SCF Done: -1119.27385895 Eh
Zero-point correction 0.235692 Eh
Thermal correction to Energy 0.255312 Eh
Thermal correction to Enthalpy 0.256256 Eh
Thermal correction to Gibbs Free Energy 0.182572 Eh
Sum of electronic and zero-point Energies -1119.038167 Eh
Sum of electronic and thermal Energies -1119.018547 Eh
Sum of electronic and thermal Enthalpies -1119.017603 Eh
Sum of electronic and thermal Free Energies -1119.091287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1457 -3.3385 -0.8665 7.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4575 -132.3776 -116.5363 -12.7874 -0.6082 2.2738

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