GENERAL INFO

Title: 000011354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 4 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: -1102.36747830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0988 -0.4282 0.4414 6.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3491 -128.8497 -120.2640 -0.5279 3.2933 -0.1762

JOB |

Energies

Energy Value Units
SCF Done: -1102.36748259 Eh
Zero-point correction 0.224090 Eh
Thermal correction to Energy 0.242797 Eh
Thermal correction to Enthalpy 0.243741 Eh
Thermal correction to Gibbs Free Energy 0.175188 Eh
Sum of electronic and zero-point Energies -1102.143392 Eh
Sum of electronic and thermal Energies -1102.124685 Eh
Sum of electronic and thermal Enthalpies -1102.123741 Eh
Sum of electronic and thermal Free Energies -1102.192295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0881 -0.6231 0.3517 6.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3280 -128.5173 -120.6194 -2.5653 2.0100 1.2422

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