GENERAL INFO

Title: 000133189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 6 O 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: -1407.78808430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9475 -0.7563 2.3185 7.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0943 -177.3631 -160.4316 -0.4378 12.9361 -7.4667

JOB |

Energies

Energy Value Units
SCF Done: -1407.78804929 Eh
Zero-point correction 0.496376 Eh
Thermal correction to Energy 0.527397 Eh
Thermal correction to Enthalpy 0.528341 Eh
Thermal correction to Gibbs Free Energy 0.430809 Eh
Sum of electronic and zero-point Energies -1407.291673 Eh
Sum of electronic and thermal Energies -1407.260653 Eh
Sum of electronic and thermal Enthalpies -1407.259708 Eh
Sum of electronic and thermal Free Energies -1407.357241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3288 -3.7639 3.4117 7.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8917 -179.1692 -162.3377 -0.9551 15.4143 5.7859

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