GENERAL INFO

Title: 000200822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -651.674014855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9339 -1.3502 -1.7521 3.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5144 -96.1846 -88.1679 3.9229 9.6428 -1.8255

JOB |

Energies

Energy Value Units
SCF Done: -651.674006698 Eh
Zero-point correction 0.349640 Eh
Thermal correction to Energy 0.366329 Eh
Thermal correction to Enthalpy 0.367274 Eh
Thermal correction to Gibbs Free Energy 0.306423 Eh
Sum of electronic and zero-point Energies -651.324366 Eh
Sum of electronic and thermal Energies -651.307677 Eh
Sum of electronic and thermal Enthalpies -651.306733 Eh
Sum of electronic and thermal Free Energies -651.367583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0641 2.0250 -0.1164 3.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2858 -89.3511 -94.5335 -10.5993 0.1890 -0.0054

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