GENERAL INFO

Title: 000147191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1412.27398905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5617 -2.0348 0.2502 9.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4096 -184.9618 -167.4784 -8.7387 -1.8440 -8.2229

JOB |

Energies

Energy Value Units
SCF Done: -1412.27397760 Eh
Zero-point correction 0.372135 Eh
Thermal correction to Energy 0.398560 Eh
Thermal correction to Enthalpy 0.399504 Eh
Thermal correction to Gibbs Free Energy 0.316958 Eh
Sum of electronic and zero-point Energies -1411.901843 Eh
Sum of electronic and thermal Energies -1411.875418 Eh
Sum of electronic and thermal Enthalpies -1411.874473 Eh
Sum of electronic and thermal Free Energies -1411.957019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5904 1.9090 0.1089 9.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2261 -185.3838 -166.9716 -7.9322 1.8924 7.8821

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