GENERAL INFO

Title: 000216593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126381
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: -1185.35827222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5340 -3.4704 2.8805 4.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5602 -152.5390 -154.0103 -4.5544 0.5384 -2.2698

JOB |

Energies

Energy Value Units
SCF Done: -1185.35826303 Eh
Zero-point correction 0.404217 Eh
Thermal correction to Energy 0.430360 Eh
Thermal correction to Enthalpy 0.431305 Eh
Thermal correction to Gibbs Free Energy 0.346140 Eh
Sum of electronic and zero-point Energies -1184.954046 Eh
Sum of electronic and thermal Energies -1184.927903 Eh
Sum of electronic and thermal Enthalpies -1184.926958 Eh
Sum of electronic and thermal Free Energies -1185.012123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6282 3.5966 2.6668 4.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3492 -152.8629 -154.5657 -3.5965 0.0849 1.7858

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