GENERAL INFO

Title: 000065695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 1
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: -1068.12126602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2545 -3.5258 -1.0741 5.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1548 -143.9106 -147.9841 8.9547 -1.8403 1.6354

JOB |

Energies

Energy Value Units
SCF Done: -1068.12126061 Eh
Zero-point correction 0.380466 Eh
Thermal correction to Energy 0.403806 Eh
Thermal correction to Enthalpy 0.404750 Eh
Thermal correction to Gibbs Free Energy 0.324739 Eh
Sum of electronic and zero-point Energies -1067.740795 Eh
Sum of electronic and thermal Energies -1067.717455 Eh
Sum of electronic and thermal Enthalpies -1067.716511 Eh
Sum of electronic and thermal Free Energies -1067.796522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0873 3.8105 0.6784 5.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8836 -142.1649 -148.0168 -9.4094 3.6153 0.7800

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