GENERAL INFO

Title: 000277136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4
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: -1185.32487895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1433 -1.4447 0.4224 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5527 -151.0906 -160.0030 7.2347 -10.2352 -1.7850

JOB |

Energies

Energy Value Units
SCF Done: -1185.32481733 Eh
Zero-point correction 0.403407 Eh
Thermal correction to Energy 0.429727 Eh
Thermal correction to Enthalpy 0.430671 Eh
Thermal correction to Gibbs Free Energy 0.342957 Eh
Sum of electronic and zero-point Energies -1184.921411 Eh
Sum of electronic and thermal Energies -1184.895091 Eh
Sum of electronic and thermal Enthalpies -1184.894146 Eh
Sum of electronic and thermal Free Energies -1184.981860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3653 0.7623 -0.4927 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0371 -157.0024 -157.0129 8.7289 4.1378 -4.1203

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