GENERAL INFO

Title: 000125965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1319.58836633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2581 3.1487 0.9294 4.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9880 -151.6306 -157.0613 -7.9974 10.0903 8.5031

JOB |

Energies

Energy Value Units
SCF Done: -1319.58834413 Eh
Zero-point correction 0.426530 Eh
Thermal correction to Energy 0.451976 Eh
Thermal correction to Enthalpy 0.452920 Eh
Thermal correction to Gibbs Free Energy 0.372313 Eh
Sum of electronic and zero-point Energies -1319.161815 Eh
Sum of electronic and thermal Energies -1319.136368 Eh
Sum of electronic and thermal Enthalpies -1319.135424 Eh
Sum of electronic and thermal Free Energies -1319.216031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6643 -2.7774 0.5007 4.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5715 -148.4934 -159.1267 -6.3062 -12.0861 -5.4499

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