GENERAL INFO

Title: 000024399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -331.587002553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2348 0.2093 -0.0047 5.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8171 -45.2208 -44.7993 -0.7193 0.0062 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -331.587000089 Eh
Zero-point correction 0.244233 Eh
Thermal correction to Energy 0.255311 Eh
Thermal correction to Enthalpy 0.256255 Eh
Thermal correction to Gibbs Free Energy 0.208267 Eh
Sum of electronic and zero-point Energies -331.342767 Eh
Sum of electronic and thermal Energies -331.331689 Eh
Sum of electronic and thermal Enthalpies -331.330745 Eh
Sum of electronic and thermal Free Energies -331.378734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2019 0.0072 0.0003 5.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8765 -45.2421 -44.7993 0.3421 -0.0021 0.0006

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