GENERAL INFO

Title: 000210902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N7O
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: -1235.21717689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1161 1.7667 -3.7775 6.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7615 -158.4918 -152.4630 5.6941 20.7744 3.6212

JOB |

Energies

Energy Value Units
SCF Done: -1235.21695654 Eh
Zero-point correction 0.458205 Eh
Thermal correction to Energy 0.482544 Eh
Thermal correction to Enthalpy 0.483488 Eh
Thermal correction to Gibbs Free Energy 0.402102 Eh
Sum of electronic and zero-point Energies -1234.758751 Eh
Sum of electronic and thermal Energies -1234.734412 Eh
Sum of electronic and thermal Enthalpies -1234.733468 Eh
Sum of electronic and thermal Free Energies -1234.814855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0343 4.1371 1.0529 6.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6495 -156.1508 -160.7406 -21.9461 4.1753 0.2326

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