GENERAL INFO

Title: 000147197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1264.30581235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3691 -1.2586 0.8701 1.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1834 -140.6072 -150.4295 2.9111 0.9973 -1.1697

JOB |

Energies

Energy Value Units
SCF Done: -1264.30582600 Eh
Zero-point correction 0.406870 Eh
Thermal correction to Energy 0.432673 Eh
Thermal correction to Enthalpy 0.433617 Eh
Thermal correction to Gibbs Free Energy 0.351353 Eh
Sum of electronic and zero-point Energies -1263.898956 Eh
Sum of electronic and thermal Energies -1263.873153 Eh
Sum of electronic and thermal Enthalpies -1263.872209 Eh
Sum of electronic and thermal Free Energies -1263.954473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4248 1.2905 -0.7950 1.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2360 -140.5384 -150.6462 -2.5252 -1.3465 -0.6786

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