GENERAL INFO

Title: 000101970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1382.10447755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5892 -5.1619 -1.7147 7.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6544 -172.2495 -180.2666 -13.3232 -24.0459 -1.7500

JOB |

Energies

Energy Value Units
SCF Done: -1382.10455281 Eh
Zero-point correction 0.491694 Eh
Thermal correction to Energy 0.521106 Eh
Thermal correction to Enthalpy 0.522051 Eh
Thermal correction to Gibbs Free Energy 0.432267 Eh
Sum of electronic and zero-point Energies -1381.612859 Eh
Sum of electronic and thermal Energies -1381.583446 Eh
Sum of electronic and thermal Enthalpies -1381.582502 Eh
Sum of electronic and thermal Free Energies -1381.672286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8051 5.2354 -0.3943 7.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2264 -172.4745 -177.4882 -17.4246 18.9500 1.7352

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