GENERAL INFO

Title: 000245832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O6
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: -1492.64254563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8308 6.7512 -1.2845 7.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5543 -199.7720 -194.3687 -18.8856 9.0006 8.3155

JOB |

Energies

Energy Value Units
SCF Done: -1492.64253390 Eh
Zero-point correction 0.440951 Eh
Thermal correction to Energy 0.470983 Eh
Thermal correction to Enthalpy 0.471927 Eh
Thermal correction to Gibbs Free Energy 0.375708 Eh
Sum of electronic and zero-point Energies -1492.201582 Eh
Sum of electronic and thermal Energies -1492.171551 Eh
Sum of electronic and thermal Enthalpies -1492.170607 Eh
Sum of electronic and thermal Free Energies -1492.266826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0926 -6.6740 1.2926 7.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0188 -206.4787 -189.4880 -17.5285 -0.2117 -4.8177

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