GENERAL INFO

Title: 000292891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14IN
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: -607.250661320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5897 -0.3525 0.0194 5.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7372 -104.4671 -109.0893 2.6220 -0.1007 -0.3315

JOB |

Energies

Energy Value Units
SCF Done: -607.250652767 Eh
Zero-point correction 0.238693 Eh
Thermal correction to Energy 0.253426 Eh
Thermal correction to Enthalpy 0.254371 Eh
Thermal correction to Gibbs Free Energy 0.193563 Eh
Sum of electronic and zero-point Energies -607.011959 Eh
Sum of electronic and thermal Energies -606.997226 Eh
Sum of electronic and thermal Enthalpies -606.996282 Eh
Sum of electronic and thermal Free Energies -607.057089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5908 0.3344 -0.0180 5.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4355 -104.4735 -109.1102 3.2233 -0.1782 -0.1143

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