GENERAL INFO

Title: 000152150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 8
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: -713.324269548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4949 -5.6977 1.1237 6.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6635 -82.0918 -83.4926 -3.9249 12.3913 -2.5335

JOB |

Energies

Energy Value Units
SCF Done: -713.324255708 Eh
Zero-point correction 0.250341 Eh
Thermal correction to Energy 0.268609 Eh
Thermal correction to Enthalpy 0.269554 Eh
Thermal correction to Gibbs Free Energy 0.203366 Eh
Sum of electronic and zero-point Energies -713.073915 Eh
Sum of electronic and thermal Energies -713.055646 Eh
Sum of electronic and thermal Enthalpies -713.054702 Eh
Sum of electronic and thermal Free Energies -713.120889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6997 -4.8907 2.9573 6.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9066 -81.1577 -84.2667 11.9719 5.8486 -1.2670

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