GENERAL INFO

Title: 000003504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1187.80175804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2973 -5.0587 1.8402 5.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2671 -147.8849 -161.5223 -4.5464 -0.9452 8.9290

JOB |

Energies

Energy Value Units
SCF Done: -1187.80171914 Eh
Zero-point correction 0.449272 Eh
Thermal correction to Energy 0.476547 Eh
Thermal correction to Enthalpy 0.477491 Eh
Thermal correction to Gibbs Free Energy 0.389508 Eh
Sum of electronic and zero-point Energies -1187.352447 Eh
Sum of electronic and thermal Energies -1187.325172 Eh
Sum of electronic and thermal Enthalpies -1187.324228 Eh
Sum of electronic and thermal Free Energies -1187.412211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0144 -4.9542 1.8664 5.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1558 -148.6944 -161.7028 0.0896 -3.3157 8.3330

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