GENERAL INFO

Title: 000087404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.458121880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6783 -3.2537 0.1468 5.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7738 -72.1803 -74.5733 -8.5723 -0.1724 0.6057

JOB |

Energies

Energy Value Units
SCF Done: -499.458142710 Eh
Zero-point correction 0.245937 Eh
Thermal correction to Energy 0.257100 Eh
Thermal correction to Enthalpy 0.258044 Eh
Thermal correction to Gibbs Free Energy 0.208836 Eh
Sum of electronic and zero-point Energies -499.212206 Eh
Sum of electronic and thermal Energies -499.201043 Eh
Sum of electronic and thermal Enthalpies -499.200098 Eh
Sum of electronic and thermal Free Energies -499.249307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5795 -3.3924 0.1251 5.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6144 -72.8248 -74.5707 -8.8188 -0.1501 0.6802

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