GENERAL INFO

Title: 000033455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1434.89947323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7419 -2.5516 3.5016 5.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3660 -166.4372 -180.4031 -15.8627 1.9266 -1.5906

JOB |

Energies

Energy Value Units
SCF Done: -1434.89951055 Eh
Zero-point correction 0.460358 Eh
Thermal correction to Energy 0.491957 Eh
Thermal correction to Enthalpy 0.492901 Eh
Thermal correction to Gibbs Free Energy 0.395600 Eh
Sum of electronic and zero-point Energies -1434.439152 Eh
Sum of electronic and thermal Energies -1434.407554 Eh
Sum of electronic and thermal Enthalpies -1434.406609 Eh
Sum of electronic and thermal Free Energies -1434.503911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8811 2.9049 -3.0455 5.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1141 -167.7748 -180.6536 15.7338 0.7565 0.8212

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