GENERAL INFO

Title: 000144541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -500.625523843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4852 0.0000 0.0000 0.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3366 -70.6309 -76.5079 0.0000 0.0004 -0.1594

JOB |

Energies

Energy Value Units
SCF Done: -500.625532473 Eh
Zero-point correction 0.269729 Eh
Thermal correction to Energy 0.279793 Eh
Thermal correction to Enthalpy 0.280737 Eh
Thermal correction to Gibbs Free Energy 0.235110 Eh
Sum of electronic and zero-point Energies -500.355803 Eh
Sum of electronic and thermal Energies -500.345739 Eh
Sum of electronic and thermal Enthalpies -500.344795 Eh
Sum of electronic and thermal Free Energies -500.390422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4852 0.0000 0.0000 0.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3299 -70.6275 -76.5109 0.0000 0.0000 -0.0767

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