GENERAL INFO

Title: 000100790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 3 N 1 O 2
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: -1004.97972938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0467 -1.6345 0.0217 9.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8279 -120.9732 -110.6567 -10.9028 -0.6327 -0.0590

JOB |

Energies

Energy Value Units
SCF Done: -1004.97975649 Eh
Zero-point correction 0.207680 Eh
Thermal correction to Energy 0.223290 Eh
Thermal correction to Enthalpy 0.224234 Eh
Thermal correction to Gibbs Free Energy 0.164654 Eh
Sum of electronic and zero-point Energies -1004.772077 Eh
Sum of electronic and thermal Energies -1004.756467 Eh
Sum of electronic and thermal Enthalpies -1004.755523 Eh
Sum of electronic and thermal Free Energies -1004.815103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0047 -1.8474 0.1487 9.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1693 -121.7925 -110.6644 -11.0091 -0.2492 0.4093

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