GENERAL INFO

Title: 000088087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 4
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: -612.376173823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.0028 0.2751 0.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7328 -87.6080 -86.9284 -6.1627 0.1686 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -612.376179993 Eh
Zero-point correction 0.324137 Eh
Thermal correction to Energy 0.338241 Eh
Thermal correction to Enthalpy 0.339185 Eh
Thermal correction to Gibbs Free Energy 0.281880 Eh
Sum of electronic and zero-point Energies -612.052043 Eh
Sum of electronic and thermal Energies -612.037939 Eh
Sum of electronic and thermal Enthalpies -612.036995 Eh
Sum of electronic and thermal Free Energies -612.094300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.2751 -0.0017 0.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6421 -86.9243 -87.6974 -0.0491 -6.0838 0.0223

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