GENERAL INFO

Title: 000009482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 3 N 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: -1042.49297512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1275 2.0787 0.3902 9.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5308 -111.5962 -127.9283 -18.9756 -0.1403 0.3034

JOB |

Energies

Energy Value Units
SCF Done: -1042.49296689 Eh
Zero-point correction 0.261604 Eh
Thermal correction to Energy 0.280141 Eh
Thermal correction to Enthalpy 0.281085 Eh
Thermal correction to Gibbs Free Energy 0.213281 Eh
Sum of electronic and zero-point Energies -1042.231363 Eh
Sum of electronic and thermal Energies -1042.212826 Eh
Sum of electronic and thermal Enthalpies -1042.211882 Eh
Sum of electronic and thermal Free Energies -1042.279686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1034 2.2162 0.0082 9.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1603 -111.7755 -127.9229 17.8945 -0.2422 0.1482

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