GENERAL INFO

Title: 000063842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 N 3 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: -1031.39426024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1522 1.3467 -1.9687 3.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1613 -130.9739 -126.5370 -4.0549 -8.4066 5.8722

JOB |

Energies

Energy Value Units
SCF Done: -1031.39421168 Eh
Zero-point correction 0.271688 Eh
Thermal correction to Energy 0.291158 Eh
Thermal correction to Enthalpy 0.292102 Eh
Thermal correction to Gibbs Free Energy 0.223695 Eh
Sum of electronic and zero-point Energies -1031.122524 Eh
Sum of electronic and thermal Energies -1031.103054 Eh
Sum of electronic and thermal Enthalpies -1031.102110 Eh
Sum of electronic and thermal Free Energies -1031.170517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2003 -1.0780 2.0781 3.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0619 -129.6924 -127.4991 4.1203 8.6365 6.1274

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