GENERAL INFO

Title: 000246537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F3NO3
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: -1157.32036425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4153 -4.3873 -1.6554 7.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0461 -140.2113 -121.3540 8.9962 -1.1318 -2.5160

JOB |

Energies

Energy Value Units
SCF Done: -1157.32044738 Eh
Zero-point correction 0.239997 Eh
Thermal correction to Energy 0.260374 Eh
Thermal correction to Enthalpy 0.261318 Eh
Thermal correction to Gibbs Free Energy 0.187486 Eh
Sum of electronic and zero-point Energies -1157.080450 Eh
Sum of electronic and thermal Energies -1157.060073 Eh
Sum of electronic and thermal Enthalpies -1157.059129 Eh
Sum of electronic and thermal Free Energies -1157.132962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6031 -4.4187 0.6215 7.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7305 -139.5927 -122.5523 7.7148 -3.7074 6.0724

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