GENERAL INFO

Title: 000018165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15675
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: -499.478976619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0161 0.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5375 -66.2725 -79.5334 2.2724 0.0067 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -499.478976701 Eh
Zero-point correction 0.240662 Eh
Thermal correction to Energy 0.253032 Eh
Thermal correction to Enthalpy 0.253976 Eh
Thermal correction to Gibbs Free Energy 0.201619 Eh
Sum of electronic and zero-point Energies -499.238314 Eh
Sum of electronic and thermal Energies -499.225945 Eh
Sum of electronic and thermal Enthalpies -499.225001 Eh
Sum of electronic and thermal Free Energies -499.277357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0161 0.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5381 -66.2719 -79.5333 -2.2741 0.0070 -0.0043

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