GENERAL INFO

Title: 000145423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79346
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: -499.408974141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -2.2043 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4848 -71.3234 -75.0260 0.0001 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -499.408974139 Eh
Zero-point correction 0.246945 Eh
Thermal correction to Energy 0.255838 Eh
Thermal correction to Enthalpy 0.256783 Eh
Thermal correction to Gibbs Free Energy 0.213440 Eh
Sum of electronic and zero-point Energies -499.162029 Eh
Sum of electronic and thermal Energies -499.153136 Eh
Sum of electronic and thermal Enthalpies -499.152192 Eh
Sum of electronic and thermal Free Energies -499.195534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 2.2043 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4848 -71.3234 -75.0685 -0.0001 0.0000 0.0002

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