GENERAL INFO

Title: 000131021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 8
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: -1417.03272448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0553 -1.4032 -1.3932 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8213 -193.1618 -165.5662 -15.7614 3.0571 -17.8161

JOB |

Energies

Energy Value Units
SCF Done: -1417.03265316 Eh
Zero-point correction 0.457762 Eh
Thermal correction to Energy 0.488183 Eh
Thermal correction to Enthalpy 0.489127 Eh
Thermal correction to Gibbs Free Energy 0.397047 Eh
Sum of electronic and zero-point Energies -1416.574891 Eh
Sum of electronic and thermal Energies -1416.544470 Eh
Sum of electronic and thermal Enthalpies -1416.543526 Eh
Sum of electronic and thermal Free Energies -1416.635606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9696 -1.5837 1.3819 3.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1264 -194.2246 -167.6552 15.0721 3.9433 18.6282

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