GENERAL INFO

Title: 000158741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1396.92364154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0889 -0.4478 2.0976 4.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0307 -174.8663 -187.7237 0.6373 -12.5133 5.5434

JOB |

Energies

Energy Value Units
SCF Done: -1396.92363438 Eh
Zero-point correction 0.452716 Eh
Thermal correction to Energy 0.484752 Eh
Thermal correction to Enthalpy 0.485697 Eh
Thermal correction to Gibbs Free Energy 0.384143 Eh
Sum of electronic and zero-point Energies -1396.470919 Eh
Sum of electronic and thermal Energies -1396.438882 Eh
Sum of electronic and thermal Enthalpies -1396.437938 Eh
Sum of electronic and thermal Free Energies -1396.539491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0296 1.2941 -1.8447 4.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3626 -176.5464 -186.3584 -2.4212 12.4939 6.0608

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