GENERAL INFO

Title: 000292925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2
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: -499.480457694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -1.8160 0.4033 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4472 -65.9209 -79.2725 4.2993 -1.3846 -3.3708

JOB |

Energies

Energy Value Units
SCF Done: -499.480459650 Eh
Zero-point correction 0.242568 Eh
Thermal correction to Energy 0.255574 Eh
Thermal correction to Enthalpy 0.256518 Eh
Thermal correction to Gibbs Free Energy 0.203693 Eh
Sum of electronic and zero-point Energies -499.237891 Eh
Sum of electronic and thermal Energies -499.224886 Eh
Sum of electronic and thermal Enthalpies -499.223942 Eh
Sum of electronic and thermal Free Energies -499.276767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7436 1.8294 0.4667 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3000 -66.6811 -79.0228 4.2076 1.7740 3.7343

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