GENERAL INFO

Title: 000063371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 2 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: -861.705510368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7945 1.3350 -1.4658 2.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5210 -113.6168 -108.6102 4.2303 -2.6081 0.1234

JOB |

Energies

Energy Value Units
SCF Done: -861.705505287 Eh
Zero-point correction 0.223491 Eh
Thermal correction to Energy 0.238623 Eh
Thermal correction to Enthalpy 0.239567 Eh
Thermal correction to Gibbs Free Energy 0.180608 Eh
Sum of electronic and zero-point Energies -861.482015 Eh
Sum of electronic and thermal Energies -861.466883 Eh
Sum of electronic and thermal Enthalpies -861.465938 Eh
Sum of electronic and thermal Free Energies -861.524898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8104 0.8405 -1.7798 2.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5816 -113.3316 -109.1350 2.6739 -3.5194 1.6180

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