GENERAL INFO

Title: 000033385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 5
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: -743.858742776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 2.1563 0.0775 2.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2838 -100.7481 -105.8427 -0.0036 -1.1196 -0.2654

JOB |

Energies

Energy Value Units
SCF Done: -743.858742636 Eh
Zero-point correction 0.345239 Eh
Thermal correction to Energy 0.364607 Eh
Thermal correction to Enthalpy 0.365551 Eh
Thermal correction to Gibbs Free Energy 0.296341 Eh
Sum of electronic and zero-point Energies -743.513504 Eh
Sum of electronic and thermal Energies -743.494135 Eh
Sum of electronic and thermal Enthalpies -743.493191 Eh
Sum of electronic and thermal Free Energies -743.562402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.1562 0.0811 2.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2839 -100.9224 -105.8432 -0.0165 1.1209 0.2543

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