GENERAL INFO

Title: 000156186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 O 6
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: -1378.51821630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 -2.3550 0.1205 2.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9022 -177.7228 -167.6909 2.3809 9.1851 -9.5459

JOB |

Energies

Energy Value Units
SCF Done: -1378.51821048 Eh
Zero-point correction 0.425766 Eh
Thermal correction to Energy 0.453608 Eh
Thermal correction to Enthalpy 0.454553 Eh
Thermal correction to Gibbs Free Energy 0.363325 Eh
Sum of electronic and zero-point Energies -1378.092445 Eh
Sum of electronic and thermal Energies -1378.064602 Eh
Sum of electronic and thermal Enthalpies -1378.063658 Eh
Sum of electronic and thermal Free Energies -1378.154886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2803 -2.2411 0.1562 2.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3286 -177.5985 -167.5484 4.2155 9.8303 -8.4274

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