GENERAL INFO

Title: 000056730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -614.012458795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7847 -0.3025 -1.6735 6.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8574 -72.6763 -78.5159 3.3712 -0.3700 3.7992

JOB |

Energies

Energy Value Units
SCF Done: -614.012465510 Eh
Zero-point correction 0.356159 Eh
Thermal correction to Energy 0.374219 Eh
Thermal correction to Enthalpy 0.375163 Eh
Thermal correction to Gibbs Free Energy 0.309705 Eh
Sum of electronic and zero-point Energies -613.656306 Eh
Sum of electronic and thermal Energies -613.638246 Eh
Sum of electronic and thermal Enthalpies -613.637302 Eh
Sum of electronic and thermal Free Energies -613.702761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4916 -0.4306 -1.5471 5.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5675 -72.2902 -78.9451 3.3460 -1.0581 3.4626

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