GENERAL INFO

Title: 000048702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 3 N 1
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: -1048.54369638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1595 -1.8253 0.0892 5.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8132 -113.0497 -132.5890 -4.2973 -5.9934 -0.2822

JOB |

Energies

Energy Value Units
SCF Done: -1048.54364761 Eh
Zero-point correction 0.295506 Eh
Thermal correction to Energy 0.313537 Eh
Thermal correction to Enthalpy 0.314481 Eh
Thermal correction to Gibbs Free Energy 0.248284 Eh
Sum of electronic and zero-point Energies -1048.248141 Eh
Sum of electronic and thermal Energies -1048.230111 Eh
Sum of electronic and thermal Enthalpies -1048.229167 Eh
Sum of electronic and thermal Free Energies -1048.295364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2200 -1.6440 0.1001 5.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5795 -112.9327 -132.5627 -3.6023 -5.8263 0.0383

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