GENERAL INFO

Title: 000038605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 6
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: -1398.05708008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3419 -0.3368 1.0059 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2691 -149.0026 -171.2987 1.2686 13.7593 -4.2626

JOB |

Energies

Energy Value Units
SCF Done: -1398.05697838 Eh
Zero-point correction 0.477319 Eh
Thermal correction to Energy 0.508146 Eh
Thermal correction to Enthalpy 0.509090 Eh
Thermal correction to Gibbs Free Energy 0.412175 Eh
Sum of electronic and zero-point Energies -1397.579659 Eh
Sum of electronic and thermal Energies -1397.548832 Eh
Sum of electronic and thermal Enthalpies -1397.547888 Eh
Sum of electronic and thermal Free Energies -1397.644804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3933 0.3199 0.8220 3.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0574 -149.7644 -169.0755 1.6751 -13.2227 5.4462

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