GENERAL INFO

Title: 000155092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 9
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: -1492.15366854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4617 -1.6543 1.0052 3.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4216 -204.3097 -160.0235 22.1104 1.6573 -1.8293

JOB |

Energies

Energy Value Units
SCF Done: -1492.15358791 Eh
Zero-point correction 0.461589 Eh
Thermal correction to Energy 0.492555 Eh
Thermal correction to Enthalpy 0.493499 Eh
Thermal correction to Gibbs Free Energy 0.399090 Eh
Sum of electronic and zero-point Energies -1491.691999 Eh
Sum of electronic and thermal Energies -1491.661033 Eh
Sum of electronic and thermal Enthalpies -1491.660089 Eh
Sum of electronic and thermal Free Energies -1491.754498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5105 -1.7197 0.7423 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3188 -203.8383 -160.4723 21.6773 3.9210 -5.2971

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