GENERAL INFO

Title: 000131659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75094
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: -1068.16986546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2977 2.5092 -2.3178 3.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5717 -116.3675 -152.6352 2.6027 -2.4015 5.1736

JOB |

Energies

Energy Value Units
SCF Done: -1068.16979134 Eh
Zero-point correction 0.383617 Eh
Thermal correction to Energy 0.406911 Eh
Thermal correction to Enthalpy 0.407855 Eh
Thermal correction to Gibbs Free Energy 0.330462 Eh
Sum of electronic and zero-point Energies -1067.786175 Eh
Sum of electronic and thermal Energies -1067.762880 Eh
Sum of electronic and thermal Enthalpies -1067.761936 Eh
Sum of electronic and thermal Free Energies -1067.839329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5829 -2.3399 2.3180 3.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7442 -116.4596 -152.3622 -4.2367 1.9165 4.9564

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