GENERAL INFO

Title: 000139870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 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: -543.344376222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6778 0.0005 0.0020 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4493 -65.6362 -72.4614 0.0167 0.0011 2.1700

JOB |

Energies

Energy Value Units
SCF Done: -543.344368863 Eh
Zero-point correction 0.215081 Eh
Thermal correction to Energy 0.228488 Eh
Thermal correction to Enthalpy 0.229432 Eh
Thermal correction to Gibbs Free Energy 0.175673 Eh
Sum of electronic and zero-point Energies -543.129288 Eh
Sum of electronic and thermal Energies -543.115881 Eh
Sum of electronic and thermal Enthalpies -543.114937 Eh
Sum of electronic and thermal Free Energies -543.168696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6782 -0.0015 0.0021 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0860 -65.0358 -73.0630 0.0057 -0.0023 0.4940

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