GENERAL INFO

Title: 000038595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24927
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: -1398.05646516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2823 -0.9529 -1.8007 2.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7090 -157.8017 -168.1682 23.0078 -11.6965 -4.8009

JOB |

Energies

Energy Value Units
SCF Done: -1398.05636107 Eh
Zero-point correction 0.477606 Eh
Thermal correction to Energy 0.508448 Eh
Thermal correction to Enthalpy 0.509392 Eh
Thermal correction to Gibbs Free Energy 0.412888 Eh
Sum of electronic and zero-point Energies -1397.578755 Eh
Sum of electronic and thermal Energies -1397.547913 Eh
Sum of electronic and thermal Enthalpies -1397.546969 Eh
Sum of electronic and thermal Free Energies -1397.643473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2808 -1.1807 1.6607 2.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8442 -162.4869 -168.3476 -23.4105 -15.7410 3.7046

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