GENERAL INFO

Title: 000086232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.585010411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3517 1.7848 -0.1778 2.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4002 -85.8618 -88.6888 5.0552 9.6281 2.8603

JOB |

Energies

Energy Value Units
SCF Done: -613.585009511 Eh
Zero-point correction 0.342791 Eh
Thermal correction to Energy 0.359727 Eh
Thermal correction to Enthalpy 0.360672 Eh
Thermal correction to Gibbs Free Energy 0.296783 Eh
Sum of electronic and zero-point Energies -613.242218 Eh
Sum of electronic and thermal Energies -613.225282 Eh
Sum of electronic and thermal Enthalpies -613.224338 Eh
Sum of electronic and thermal Free Energies -613.288227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3519 -1.7719 0.2765 2.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2830 -85.6220 -89.1752 -5.4459 -9.3957 2.6331

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