GENERAL INFO

Title: 000021151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14512
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: -424.546897701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 0.0307 0.1275 0.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8667 -61.1572 -59.8047 0.0152 2.6744 -0.4738

JOB |

Energies

Energy Value Units
SCF Done: -424.546876869 Eh
Zero-point correction 0.255482 Eh
Thermal correction to Energy 0.266863 Eh
Thermal correction to Enthalpy 0.267808 Eh
Thermal correction to Gibbs Free Energy 0.219788 Eh
Sum of electronic and zero-point Energies -424.291395 Eh
Sum of electronic and thermal Energies -424.280014 Eh
Sum of electronic and thermal Enthalpies -424.279069 Eh
Sum of electronic and thermal Free Energies -424.327089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0623 -0.0306 -0.1302 0.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0723 -61.1601 -59.5969 -0.1103 -2.0439 -0.4802

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