GENERAL INFO

Title: 000009690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 3 N 1 O 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: -1005.95232587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0868 2.5580 -0.0042 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5556 -103.9022 -119.0532 10.9778 -0.0186 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1005.95233152 Eh
Zero-point correction 0.214236 Eh
Thermal correction to Energy 0.230339 Eh
Thermal correction to Enthalpy 0.231283 Eh
Thermal correction to Gibbs Free Energy 0.168718 Eh
Sum of electronic and zero-point Energies -1005.738095 Eh
Sum of electronic and thermal Energies -1005.721993 Eh
Sum of electronic and thermal Enthalpies -1005.721049 Eh
Sum of electronic and thermal Free Energies -1005.783613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0646 2.5931 -0.0052 4.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2323 -104.0827 -119.0533 10.4487 -0.0207 0.0048

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