GENERAL INFO

Title: 000129966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66973
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: -1435.09289445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9464 2.6818 0.5341 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3734 -179.2308 -174.2911 -18.3147 -8.4020 -3.6310

JOB |

Energies

Energy Value Units
SCF Done: -1435.09286691 Eh
Zero-point correction 0.464147 Eh
Thermal correction to Energy 0.494310 Eh
Thermal correction to Enthalpy 0.495254 Eh
Thermal correction to Gibbs Free Energy 0.399704 Eh
Sum of electronic and zero-point Energies -1434.628720 Eh
Sum of electronic and thermal Energies -1434.598557 Eh
Sum of electronic and thermal Enthalpies -1434.597612 Eh
Sum of electronic and thermal Free Energies -1434.693163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7829 -2.6147 1.2547 4.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7839 -178.6301 -177.4860 -15.5022 11.6199 5.7358

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