GENERAL INFO

Title: 000201775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -848.670049009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9480 3.6987 1.4460 6.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5407 -84.5721 -88.7861 -17.8125 -9.4057 8.4559

JOB |

Energies

Energy Value Units
SCF Done: -848.670051398 Eh
Zero-point correction 0.168641 Eh
Thermal correction to Energy 0.181743 Eh
Thermal correction to Enthalpy 0.182687 Eh
Thermal correction to Gibbs Free Energy 0.128642 Eh
Sum of electronic and zero-point Energies -848.501410 Eh
Sum of electronic and thermal Energies -848.488308 Eh
Sum of electronic and thermal Enthalpies -848.487364 Eh
Sum of electronic and thermal Free Energies -848.541410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0386 3.6306 -1.2996 6.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3529 -78.7892 -95.7000 -20.2808 5.1292 -0.5243

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