GENERAL INFO

Title: 000133466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 2
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: -1176.57184686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6873 4.4946 -3.1000 5.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8008 -142.7920 -147.3490 7.5624 9.7560 -6.7388

JOB |

Energies

Energy Value Units
SCF Done: -1176.57178707 Eh
Zero-point correction 0.385238 Eh
Thermal correction to Energy 0.410507 Eh
Thermal correction to Enthalpy 0.411451 Eh
Thermal correction to Gibbs Free Energy 0.325944 Eh
Sum of electronic and zero-point Energies -1176.186549 Eh
Sum of electronic and thermal Energies -1176.161280 Eh
Sum of electronic and thermal Enthalpies -1176.160336 Eh
Sum of electronic and thermal Free Energies -1176.245843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8558 -4.6887 -2.6897 5.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3832 -142.0442 -147.0670 7.9720 -10.3955 5.9236

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