GENERAL INFO

Title: 000003636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1172.06388472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0048 0.0547 4.6166 11.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8858 -125.2291 -135.4215 6.0930 -0.0612 7.6494

JOB |

Energies

Energy Value Units
SCF Done: -1172.06393536 Eh
Zero-point correction 0.477033 Eh
Thermal correction to Energy 0.502859 Eh
Thermal correction to Enthalpy 0.503803 Eh
Thermal correction to Gibbs Free Energy 0.418253 Eh
Sum of electronic and zero-point Energies -1171.586903 Eh
Sum of electronic and thermal Energies -1171.561076 Eh
Sum of electronic and thermal Enthalpies -1171.560132 Eh
Sum of electronic and thermal Free Energies -1171.645682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7903 -0.9321 4.3825 10.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5309 -126.6326 -136.8719 6.5765 -2.3485 -6.7045

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