GENERAL INFO

Title: 000264679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N7
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: -1158.83110614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2193 8.2928 -4.1431 9.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4886 -171.4257 -162.1447 2.1270 4.8597 11.0177

JOB |

Energies

Energy Value Units
SCF Done: -1158.83098887 Eh
Zero-point correction 0.431491 Eh
Thermal correction to Energy 0.454193 Eh
Thermal correction to Enthalpy 0.455138 Eh
Thermal correction to Gibbs Free Energy 0.378178 Eh
Sum of electronic and zero-point Energies -1158.399498 Eh
Sum of electronic and thermal Energies -1158.376796 Eh
Sum of electronic and thermal Enthalpies -1158.375851 Eh
Sum of electronic and thermal Free Energies -1158.452811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 8.8036 2.4311 9.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4443 -175.9356 -157.8891 -8.3172 2.5473 -7.3537

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