GENERAL INFO

Title: 000035952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24136
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: -1398.05449343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2074 0.5553 -0.5643 6.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3300 -176.3893 -171.9887 -35.2490 4.9334 -4.5302

JOB |

Energies

Energy Value Units
SCF Done: -1398.05437972 Eh
Zero-point correction 0.480103 Eh
Thermal correction to Energy 0.508602 Eh
Thermal correction to Enthalpy 0.509546 Eh
Thermal correction to Gibbs Free Energy 0.418057 Eh
Sum of electronic and zero-point Energies -1397.574277 Eh
Sum of electronic and thermal Energies -1397.545778 Eh
Sum of electronic and thermal Enthalpies -1397.544833 Eh
Sum of electronic and thermal Free Energies -1397.636322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2124 0.6377 -0.3983 6.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1573 -173.8156 -174.1210 -35.5440 -3.8623 -5.2576

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