GENERAL INFO

Title: 000116812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1185.40567951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3257 3.0704 3.6524 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9671 -137.8146 -140.0509 -0.0193 6.2131 12.8022

JOB |

Energies

Energy Value Units
SCF Done: -1185.40569473 Eh
Zero-point correction 0.404620 Eh
Thermal correction to Energy 0.431081 Eh
Thermal correction to Enthalpy 0.432025 Eh
Thermal correction to Gibbs Free Energy 0.343717 Eh
Sum of electronic and zero-point Energies -1185.001075 Eh
Sum of electronic and thermal Energies -1184.974614 Eh
Sum of electronic and thermal Enthalpies -1184.973670 Eh
Sum of electronic and thermal Free Energies -1185.061977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6021 -2.3935 2.4132 4.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0446 -139.8237 -148.4870 -4.4932 9.2224 -6.0151

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