GENERAL INFO

Title: 000250233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N8
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: -831.155545414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1970 0.3871 0.4511 0.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6558 -52.7947 -109.4277 21.5755 -2.7343 14.5926

JOB |

Energies

Energy Value Units
SCF Done: -831.155530423 Eh
Zero-point correction 0.337557 Eh
Thermal correction to Energy 0.359665 Eh
Thermal correction to Enthalpy 0.360610 Eh
Thermal correction to Gibbs Free Energy 0.284155 Eh
Sum of electronic and zero-point Energies -830.817973 Eh
Sum of electronic and thermal Energies -830.795865 Eh
Sum of electronic and thermal Enthalpies -830.794921 Eh
Sum of electronic and thermal Free Energies -830.871376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.5032 -0.3723 0.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0009 -74.6435 -113.3244 -31.9776 -2.0045 -8.0126

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