GENERAL INFO

Title: 000216590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126390
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: -1185.35631283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 5.1339 1.2232 5.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0220 -153.9221 -154.9612 -1.0985 -8.4233 -0.0830

JOB |

Energies

Energy Value Units
SCF Done: -1185.35633676 Eh
Zero-point correction 0.404352 Eh
Thermal correction to Energy 0.430402 Eh
Thermal correction to Enthalpy 0.431346 Eh
Thermal correction to Gibbs Free Energy 0.346605 Eh
Sum of electronic and zero-point Energies -1184.951985 Eh
Sum of electronic and thermal Energies -1184.925935 Eh
Sum of electronic and thermal Enthalpies -1184.924991 Eh
Sum of electronic and thermal Free Energies -1185.009732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9203 5.1270 1.0426 5.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7269 -155.0628 -155.3739 -0.2457 -7.4874 -0.5857

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