GENERAL INFO

Title: 000073049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45485
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: -1417.01446790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3382 -3.1966 0.4127 3.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4296 -163.1187 -175.3794 -7.0011 -9.8571 -17.7365

JOB |

Energies

Energy Value Units
SCF Done: -1417.01455503 Eh
Zero-point correction 0.458386 Eh
Thermal correction to Energy 0.488897 Eh
Thermal correction to Enthalpy 0.489841 Eh
Thermal correction to Gibbs Free Energy 0.395224 Eh
Sum of electronic and zero-point Energies -1416.556169 Eh
Sum of electronic and thermal Energies -1416.525658 Eh
Sum of electronic and thermal Enthalpies -1416.524714 Eh
Sum of electronic and thermal Free Energies -1416.619331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 3.3852 0.0970 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2951 -158.7473 -175.8341 -6.5680 13.5078 14.2509

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