GENERAL INFO

Title: 000072076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1223.50832927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3041 1.2885 -0.0302 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6036 -145.6958 -154.1586 -1.7030 15.7810 -1.1621

JOB |

Energies

Energy Value Units
SCF Done: -1223.50832725 Eh
Zero-point correction 0.414590 Eh
Thermal correction to Energy 0.439886 Eh
Thermal correction to Enthalpy 0.440830 Eh
Thermal correction to Gibbs Free Energy 0.352929 Eh
Sum of electronic and zero-point Energies -1223.093737 Eh
Sum of electronic and thermal Energies -1223.068442 Eh
Sum of electronic and thermal Enthalpies -1223.067498 Eh
Sum of electronic and thermal Free Energies -1223.155398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 1.2934 0.0087 1.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9748 -145.9090 -153.8869 1.7825 15.7021 1.2775

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