GENERAL INFO

Title: 000124969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 3 N 1 O 2
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: -968.098804303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4124 -2.8352 -1.3152 8.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9754 -93.0772 -106.7743 0.9783 -1.3369 -2.4916

JOB |

Energies

Energy Value Units
SCF Done: -968.098788265 Eh
Zero-point correction 0.220644 Eh
Thermal correction to Energy 0.238103 Eh
Thermal correction to Enthalpy 0.239047 Eh
Thermal correction to Gibbs Free Energy 0.172950 Eh
Sum of electronic and zero-point Energies -967.878144 Eh
Sum of electronic and thermal Energies -967.860686 Eh
Sum of electronic and thermal Enthalpies -967.859741 Eh
Sum of electronic and thermal Free Energies -967.925838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3772 2.7637 -1.6267 8.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4346 -93.4178 -106.6259 1.3722 0.5691 2.1001

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