GENERAL INFO

Title: 000157295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1331.40581450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5994 -6.2318 0.0397 6.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0629 -163.4659 -167.7838 15.5974 0.4718 2.3255

JOB |

Energies

Energy Value Units
SCF Done: -1331.40572660 Eh
Zero-point correction 0.469520 Eh
Thermal correction to Energy 0.496459 Eh
Thermal correction to Enthalpy 0.497403 Eh
Thermal correction to Gibbs Free Energy 0.411017 Eh
Sum of electronic and zero-point Energies -1330.936206 Eh
Sum of electronic and thermal Energies -1330.909268 Eh
Sum of electronic and thermal Enthalpies -1330.908324 Eh
Sum of electronic and thermal Free Energies -1330.994710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5504 6.2031 0.7821 6.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0617 -163.3076 -168.2103 14.5567 1.5396 -1.3473

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