GENERAL INFO

Title: 000157609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1340.43241282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9506 -4.0099 0.8418 4.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5083 -135.8708 -182.7114 7.1289 2.4430 -2.7603

JOB |

Energies

Energy Value Units
SCF Done: -1340.43238861 Eh
Zero-point correction 0.416134 Eh
Thermal correction to Energy 0.445403 Eh
Thermal correction to Enthalpy 0.446348 Eh
Thermal correction to Gibbs Free Energy 0.349745 Eh
Sum of electronic and zero-point Energies -1340.016254 Eh
Sum of electronic and thermal Energies -1339.986985 Eh
Sum of electronic and thermal Enthalpies -1339.986041 Eh
Sum of electronic and thermal Free Energies -1340.082644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0901 3.9478 -0.9582 4.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0538 -135.7207 -182.5393 -7.5993 1.9233 -5.1210

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