GENERAL INFO

Title: 000222306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2
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: -462.590077976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3354 -3.4624 -1.9562 5.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1630 -74.8095 -67.9398 -9.4770 -5.1428 -3.9603

JOB |

Energies

Energy Value Units
SCF Done: -462.590094934 Eh
Zero-point correction 0.254454 Eh
Thermal correction to Energy 0.268575 Eh
Thermal correction to Enthalpy 0.269519 Eh
Thermal correction to Gibbs Free Energy 0.214975 Eh
Sum of electronic and zero-point Energies -462.335641 Eh
Sum of electronic and thermal Energies -462.321520 Eh
Sum of electronic and thermal Enthalpies -462.320576 Eh
Sum of electronic and thermal Free Energies -462.375119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3075 3.8282 -1.1555 5.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4924 -77.0508 -66.2659 -11.0414 2.2839 1.8514

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