GENERAL INFO

Title: 000194794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20IN
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: -572.766608205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4922 0.2066 -0.8873 2.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9782 -100.5557 -111.9326 -0.7052 -4.7177 -1.4771

JOB |

Energies

Energy Value Units
SCF Done: -572.766620774 Eh
Zero-point correction 0.297838 Eh
Thermal correction to Energy 0.315076 Eh
Thermal correction to Enthalpy 0.316020 Eh
Thermal correction to Gibbs Free Energy 0.250635 Eh
Sum of electronic and zero-point Energies -572.468783 Eh
Sum of electronic and thermal Energies -572.451545 Eh
Sum of electronic and thermal Enthalpies -572.450600 Eh
Sum of electronic and thermal Free Energies -572.515985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4696 0.2249 -0.9438 2.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4087 -100.5957 -111.6347 -0.5175 -6.0977 -1.7569

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