GENERAL INFO

Title: 000040002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2
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: -424.530408649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1768 -1.1238 -0.2715 1.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9446 -63.8031 -62.7109 -5.4216 1.8034 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -424.530378928 Eh
Zero-point correction 0.255216 Eh
Thermal correction to Energy 0.266641 Eh
Thermal correction to Enthalpy 0.267585 Eh
Thermal correction to Gibbs Free Energy 0.217592 Eh
Sum of electronic and zero-point Energies -424.275163 Eh
Sum of electronic and thermal Energies -424.263738 Eh
Sum of electronic and thermal Enthalpies -424.262794 Eh
Sum of electronic and thermal Free Energies -424.312787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1536 1.1548 -0.1106 1.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0733 -63.6672 -62.8231 -5.1024 -2.5488 -0.1751

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