GENERAL INFO

Title: 000183284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1071.73162784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7678 -0.4005 0.4696 0.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8225 -157.2633 -147.1519 -14.6970 -12.7876 5.1995

JOB |

Energies

Energy Value Units
SCF Done: -1071.73157747 Eh
Zero-point correction 0.447280 Eh
Thermal correction to Energy 0.473423 Eh
Thermal correction to Enthalpy 0.474367 Eh
Thermal correction to Gibbs Free Energy 0.388013 Eh
Sum of electronic and zero-point Energies -1071.284298 Eh
Sum of electronic and thermal Energies -1071.258155 Eh
Sum of electronic and thermal Enthalpies -1071.257210 Eh
Sum of electronic and thermal Free Energies -1071.343565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7885 0.0468 0.5882 0.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2298 -145.6130 -153.2057 -21.4713 3.9522 -7.6787

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