GENERAL INFO

Title: 000292963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18F2N2
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: -928.574575463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0830 4.3816 4.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7021 -111.6146 -113.8679 -2.1688 -0.0472 0.0443

JOB |

Energies

Energy Value Units
SCF Done: -928.574577976 Eh
Zero-point correction 0.303025 Eh
Thermal correction to Energy 0.323283 Eh
Thermal correction to Enthalpy 0.324228 Eh
Thermal correction to Gibbs Free Energy 0.256307 Eh
Sum of electronic and zero-point Energies -928.271553 Eh
Sum of electronic and thermal Energies -928.251295 Eh
Sum of electronic and thermal Enthalpies -928.250350 Eh
Sum of electronic and thermal Free Energies -928.318271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 4.3823 -0.0007 4.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7287 -113.9725 -111.5871 -0.0052 2.2347 -0.0005

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