GENERAL INFO

Title: 000264676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162712
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: -1235.22501170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5745 -4.9759 0.3365 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8470 -162.0622 -169.1743 12.1500 -5.1561 1.2783

JOB |

Energies

Energy Value Units
SCF Done: -1235.22499749 Eh
Zero-point correction 0.458413 Eh
Thermal correction to Energy 0.483751 Eh
Thermal correction to Enthalpy 0.484695 Eh
Thermal correction to Gibbs Free Energy 0.398940 Eh
Sum of electronic and zero-point Energies -1234.766585 Eh
Sum of electronic and thermal Energies -1234.741246 Eh
Sum of electronic and thermal Enthalpies -1234.740302 Eh
Sum of electronic and thermal Free Energies -1234.826057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0812 4.7463 0.7104 5.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6140 -158.7867 -169.7217 14.9098 3.8366 -0.6455

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