GENERAL INFO

Title: 000153098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98397
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: -424.475398022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1660 0.3683 -0.5158 0.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4626 -61.0512 -66.8297 0.4311 -1.0570 -0.2096

JOB |

Energies

Energy Value Units
SCF Done: -424.475395380 Eh
Zero-point correction 0.249457 Eh
Thermal correction to Energy 0.262200 Eh
Thermal correction to Enthalpy 0.263144 Eh
Thermal correction to Gibbs Free Energy 0.211637 Eh
Sum of electronic and zero-point Energies -424.225938 Eh
Sum of electronic and thermal Energies -424.213195 Eh
Sum of electronic and thermal Enthalpies -424.212251 Eh
Sum of electronic and thermal Free Energies -424.263759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1766 -0.3524 0.5231 0.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4868 -61.0112 -66.8861 -0.4457 1.0104 -0.3366

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