GENERAL INFO

Title: 000200042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 12
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: -1046.44322508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8651 -100.9052 -130.6004 0.0107 0.0089 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1046.44322509 Eh
Zero-point correction 0.299621 Eh
Thermal correction to Energy 0.318766 Eh
Thermal correction to Enthalpy 0.319710 Eh
Thermal correction to Gibbs Free Energy 0.252871 Eh
Sum of electronic and zero-point Energies -1046.143604 Eh
Sum of electronic and thermal Energies -1046.124460 Eh
Sum of electronic and thermal Enthalpies -1046.123515 Eh
Sum of electronic and thermal Free Energies -1046.190354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8650 -100.9052 -130.6004 -0.0108 -0.0088 -0.0032

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