GENERAL INFO

Title: 000019180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -567.103931865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3539 0.4029 0.0573 1.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8651 -76.5764 -78.0219 1.3411 -0.3391 0.1135

JOB |

Energies

Energy Value Units
SCF Done: -567.103927052 Eh
Zero-point correction 0.412390 Eh
Thermal correction to Energy 0.431811 Eh
Thermal correction to Enthalpy 0.432755 Eh
Thermal correction to Gibbs Free Energy 0.364051 Eh
Sum of electronic and zero-point Energies -566.691537 Eh
Sum of electronic and thermal Energies -566.672116 Eh
Sum of electronic and thermal Enthalpies -566.671172 Eh
Sum of electronic and thermal Free Energies -566.739876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3537 0.4380 0.0183 1.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8039 -76.6173 -78.0364 -1.1829 -0.3227 -0.0525

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