GENERAL INFO

Title: 000282395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2
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: -424.515743463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 -1.0393 -0.7809 1.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3877 -61.9667 -63.7259 -4.7335 1.1122 0.3551

JOB |

Energies

Energy Value Units
SCF Done: -424.515720123 Eh
Zero-point correction 0.251247 Eh
Thermal correction to Energy 0.263788 Eh
Thermal correction to Enthalpy 0.264733 Eh
Thermal correction to Gibbs Free Energy 0.213479 Eh
Sum of electronic and zero-point Energies -424.264473 Eh
Sum of electronic and thermal Energies -424.251932 Eh
Sum of electronic and thermal Enthalpies -424.250988 Eh
Sum of electronic and thermal Free Energies -424.302241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 -1.0097 0.8219 1.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9971 -62.3185 -63.9407 4.7299 0.8058 -0.7105

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