GENERAL INFO

Title: 000067367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.701866432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 -0.0005 -0.0052 0.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2478 -58.9474 -75.5385 0.0069 -0.0259 4.5088

JOB |

Energies

Energy Value Units
SCF Done: -552.701866990 Eh
Zero-point correction 0.225716 Eh
Thermal correction to Energy 0.238783 Eh
Thermal correction to Enthalpy 0.239727 Eh
Thermal correction to Gibbs Free Energy 0.186110 Eh
Sum of electronic and zero-point Energies -552.476151 Eh
Sum of electronic and thermal Energies -552.463084 Eh
Sum of electronic and thermal Enthalpies -552.462140 Eh
Sum of electronic and thermal Free Energies -552.515757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 0.0001 0.0002 0.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3887 -58.9605 -75.5254 0.0001 -0.0020 -4.5328

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