GENERAL INFO

Title: 000197574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 4
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: -1296.03693979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8822 -4.9227 -1.2822 9.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5503 -184.6399 -179.7333 -16.0134 -15.6166 26.9608

JOB |

Energies

Energy Value Units
SCF Done: -1296.03689415 Eh
Zero-point correction 0.439720 Eh
Thermal correction to Energy 0.466849 Eh
Thermal correction to Enthalpy 0.467794 Eh
Thermal correction to Gibbs Free Energy 0.379893 Eh
Sum of electronic and zero-point Energies -1295.597174 Eh
Sum of electronic and thermal Energies -1295.570045 Eh
Sum of electronic and thermal Enthalpies -1295.569101 Eh
Sum of electronic and thermal Free Energies -1295.657001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5731 7.7323 -2.7010 9.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1139 -179.6502 -166.4411 10.6537 -23.6334 -17.7692

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