GENERAL INFO

Title: 000039822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26027
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: -1396.90042447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5438 0.0938 -2.3894 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1844 -183.7649 -166.5512 15.6588 -1.1342 6.2275

JOB |

Energies

Energy Value Units
SCF Done: -1396.90045685 Eh
Zero-point correction 0.460375 Eh
Thermal correction to Energy 0.488078 Eh
Thermal correction to Enthalpy 0.489022 Eh
Thermal correction to Gibbs Free Energy 0.399642 Eh
Sum of electronic and zero-point Energies -1396.440082 Eh
Sum of electronic and thermal Energies -1396.412379 Eh
Sum of electronic and thermal Enthalpies -1396.411435 Eh
Sum of electronic and thermal Free Energies -1396.500815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1759 -0.1190 -2.8598 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8489 -187.4287 -165.5397 12.9986 0.8455 -1.6385

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