GENERAL INFO

Title: 000063243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 1 N 3 O 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: -1066.00098121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9578 3.3814 -4.4727 6.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4858 -132.0161 -128.5793 -4.7078 -11.8004 0.3995

JOB |

Energies

Energy Value Units
SCF Done: -1066.00100594 Eh
Zero-point correction 0.224131 Eh
Thermal correction to Energy 0.242083 Eh
Thermal correction to Enthalpy 0.243027 Eh
Thermal correction to Gibbs Free Energy 0.176997 Eh
Sum of electronic and zero-point Energies -1065.776875 Eh
Sum of electronic and thermal Energies -1065.758923 Eh
Sum of electronic and thermal Enthalpies -1065.757979 Eh
Sum of electronic and thermal Free Energies -1065.824009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9746 4.3519 -3.5153 6.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6599 -131.8528 -128.2653 -1.8316 -12.7909 -0.5850

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