GENERAL INFO

Title: 000059053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 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: -1249.06870453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9960 -3.1613 -2.3167 4.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4522 -171.0194 -161.2308 4.2814 7.5753 4.0741

JOB |

Energies

Energy Value Units
SCF Done: -1249.06867687 Eh
Zero-point correction 0.498260 Eh
Thermal correction to Energy 0.523291 Eh
Thermal correction to Enthalpy 0.524235 Eh
Thermal correction to Gibbs Free Energy 0.441787 Eh
Sum of electronic and zero-point Energies -1248.570417 Eh
Sum of electronic and thermal Energies -1248.545386 Eh
Sum of electronic and thermal Enthalpies -1248.544442 Eh
Sum of electronic and thermal Free Energies -1248.626890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2049 3.7580 0.8823 4.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4298 -167.4530 -166.0189 -6.0202 -5.2064 5.5111

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