GENERAL INFO

Title: 000043671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 3 N 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: -1044.42392482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6587 -2.2348 2.8167 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1110 -107.1570 -108.7535 14.9082 -3.3400 -0.9035

JOB |

Energies

Energy Value Units
SCF Done: -1044.42393934 Eh
Zero-point correction 0.246629 Eh
Thermal correction to Energy 0.266051 Eh
Thermal correction to Enthalpy 0.266995 Eh
Thermal correction to Gibbs Free Energy 0.194825 Eh
Sum of electronic and zero-point Energies -1044.177310 Eh
Sum of electronic and thermal Energies -1044.157888 Eh
Sum of electronic and thermal Enthalpies -1044.156944 Eh
Sum of electronic and thermal Free Energies -1044.229115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7563 3.0435 -1.8250 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4225 -106.0452 -108.8839 -14.7900 -2.4629 -0.8273

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