GENERAL INFO

Title: 000081857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52796
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: -1185.43835840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9690 6.4020 0.5286 6.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5869 -140.4935 -165.6166 3.7663 4.1163 3.2143

JOB |

Energies

Energy Value Units
SCF Done: -1185.43829733 Eh
Zero-point correction 0.408791 Eh
Thermal correction to Energy 0.431763 Eh
Thermal correction to Enthalpy 0.432707 Eh
Thermal correction to Gibbs Free Energy 0.354716 Eh
Sum of electronic and zero-point Energies -1185.029507 Eh
Sum of electronic and thermal Energies -1185.006534 Eh
Sum of electronic and thermal Enthalpies -1185.005590 Eh
Sum of electronic and thermal Free Energies -1185.083582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3719 -6.4868 -0.0560 6.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6038 -143.3358 -166.2332 4.3508 -2.8870 -0.0259

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