GENERAL INFO

Title: 000124710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 6 O 3
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: -1332.61694042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4843 -5.8122 0.4836 7.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6745 -141.9568 -178.7731 18.0045 -5.2876 -0.3749

JOB |

Energies

Energy Value Units
SCF Done: -1332.61702532 Eh
Zero-point correction 0.490114 Eh
Thermal correction to Energy 0.519804 Eh
Thermal correction to Enthalpy 0.520748 Eh
Thermal correction to Gibbs Free Energy 0.428031 Eh
Sum of electronic and zero-point Energies -1332.126911 Eh
Sum of electronic and thermal Energies -1332.097221 Eh
Sum of electronic and thermal Enthalpies -1332.096277 Eh
Sum of electronic and thermal Free Energies -1332.188995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4685 -7.3255 0.4818 7.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8715 -172.7509 -179.3686 18.8629 -0.8358 5.3574

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