GENERAL INFO

Title: 000025245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 7
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: -658.140161748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 2.1107 -0.0718 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2847 -82.9381 -84.5010 3.3079 -0.7393 -0.1420

JOB |

Energies

Energy Value Units
SCF Done: -658.140154868 Eh
Zero-point correction 0.239466 Eh
Thermal correction to Energy 0.255454 Eh
Thermal correction to Enthalpy 0.256399 Eh
Thermal correction to Gibbs Free Energy 0.196686 Eh
Sum of electronic and zero-point Energies -657.900689 Eh
Sum of electronic and thermal Energies -657.884700 Eh
Sum of electronic and thermal Enthalpies -657.883756 Eh
Sum of electronic and thermal Free Energies -657.943469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 -2.1117 0.0195 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3554 -82.7133 -84.5341 3.5798 -0.0146 0.0384

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