GENERAL INFO

Title: 000132567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 11
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: -1640.06048753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 1.0874 1.4308 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8280 -156.3001 -199.4273 2.7678 0.8454 -9.7688

JOB |

Energies

Energy Value Units
SCF Done: -1640.06046149 Eh
Zero-point correction 0.427331 Eh
Thermal correction to Energy 0.459030 Eh
Thermal correction to Enthalpy 0.459975 Eh
Thermal correction to Gibbs Free Energy 0.363243 Eh
Sum of electronic and zero-point Energies -1639.633130 Eh
Sum of electronic and thermal Energies -1639.601431 Eh
Sum of electronic and thermal Enthalpies -1639.600487 Eh
Sum of electronic and thermal Free Energies -1639.697218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9361 -0.3324 -1.4974 1.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5414 -176.5937 -200.5714 -10.7730 6.6111 -2.2421

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