GENERAL INFO

Title: 000073532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 5
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: -1378.27826455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 3.8567 -2.0864 4.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7662 -154.3858 -178.6801 -5.6891 15.3029 0.7582

JOB |

Energies

Energy Value Units
SCF Done: -1378.27816172 Eh
Zero-point correction 0.498903 Eh
Thermal correction to Energy 0.527050 Eh
Thermal correction to Enthalpy 0.527994 Eh
Thermal correction to Gibbs Free Energy 0.440229 Eh
Sum of electronic and zero-point Energies -1377.779258 Eh
Sum of electronic and thermal Energies -1377.751112 Eh
Sum of electronic and thermal Enthalpies -1377.750167 Eh
Sum of electronic and thermal Free Energies -1377.837932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9407 3.8672 -1.9712 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5361 -155.3667 -179.4085 -7.6769 15.3320 2.3583

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