GENERAL INFO

Title: 000017852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.646521242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1996 -0.1296 -0.0747 1.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1514 -56.1808 -92.0360 -1.1145 -0.0226 1.2298

JOB |

Energies

Energy Value Units
SCF Done: -750.646582369 Eh
Zero-point correction 0.252122 Eh
Thermal correction to Energy 0.268032 Eh
Thermal correction to Enthalpy 0.268976 Eh
Thermal correction to Gibbs Free Energy 0.207784 Eh
Sum of electronic and zero-point Energies -750.394460 Eh
Sum of electronic and thermal Energies -750.378551 Eh
Sum of electronic and thermal Enthalpies -750.377606 Eh
Sum of electronic and thermal Free Energies -750.438798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1304 -0.3061 -0.1312 0.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2310 -56.3571 -92.0571 1.6668 0.2879 -0.7438

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