GENERAL INFO

Title: 000261921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O
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: -1068.16579542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1318 -7.5460 2.7587 10.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2337 -162.2412 -145.9684 -19.8511 7.9849 5.0455

JOB |

Energies

Energy Value Units
SCF Done: -1068.16585321 Eh
Zero-point correction 0.383347 Eh
Thermal correction to Energy 0.406507 Eh
Thermal correction to Enthalpy 0.407451 Eh
Thermal correction to Gibbs Free Energy 0.326412 Eh
Sum of electronic and zero-point Energies -1067.782506 Eh
Sum of electronic and thermal Energies -1067.759346 Eh
Sum of electronic and thermal Enthalpies -1067.758402 Eh
Sum of electronic and thermal Free Energies -1067.839441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3265 6.1407 -3.2807 10.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8545 -168.3771 -144.9265 11.9254 -8.2221 5.5833

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