GENERAL INFO

Title: 000289774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O4
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: -1187.84602922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 1.5453 -0.9978 1.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8984 -156.9413 -153.6972 4.9201 -6.9512 -1.5087

JOB |

Energies

Energy Value Units
SCF Done: -1187.84606519 Eh
Zero-point correction 0.449811 Eh
Thermal correction to Energy 0.477362 Eh
Thermal correction to Enthalpy 0.478306 Eh
Thermal correction to Gibbs Free Energy 0.384223 Eh
Sum of electronic and zero-point Energies -1187.396254 Eh
Sum of electronic and thermal Energies -1187.368703 Eh
Sum of electronic and thermal Enthalpies -1187.367759 Eh
Sum of electronic and thermal Free Energies -1187.461842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 -1.7471 0.5927 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6552 -156.3128 -154.9751 -7.0645 5.8054 -1.5661

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