GENERAL INFO

Title: 000184279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 5
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: -1074.55377694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6297 4.5445 -1.5153 9.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1022 -128.2548 -122.8451 7.8021 -0.3820 2.5336

JOB |

Energies

Energy Value Units
SCF Done: -1074.55371504 Eh
Zero-point correction 0.238700 Eh
Thermal correction to Energy 0.257505 Eh
Thermal correction to Enthalpy 0.258449 Eh
Thermal correction to Gibbs Free Energy 0.191469 Eh
Sum of electronic and zero-point Energies -1074.315015 Eh
Sum of electronic and thermal Energies -1074.296210 Eh
Sum of electronic and thermal Enthalpies -1074.295266 Eh
Sum of electronic and thermal Free Energies -1074.362246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8164 4.4672 0.3257 9.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9259 -127.5585 -121.9582 -9.1316 1.6231 -0.5700

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