GENERAL INFO

Title: 000210900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N7
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: -1161.23774835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8443 1.2325 -0.5911 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5622 -154.5136 -145.1352 -4.4564 -0.9811 3.9067

JOB |

Energies

Energy Value Units
SCF Done: -1161.23771851 Eh
Zero-point correction 0.475799 Eh
Thermal correction to Energy 0.500499 Eh
Thermal correction to Enthalpy 0.501444 Eh
Thermal correction to Gibbs Free Energy 0.416394 Eh
Sum of electronic and zero-point Energies -1160.761920 Eh
Sum of electronic and thermal Energies -1160.737219 Eh
Sum of electronic and thermal Enthalpies -1160.736275 Eh
Sum of electronic and thermal Free Energies -1160.821324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9284 0.5892 1.0197 3.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1363 -144.3406 -156.9346 2.3867 -2.4845 -0.1202

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