GENERAL INFO

Title: 000182665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H18O8
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: -1753.65922851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1072 -2.3484 0.6793 6.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5431 -181.9123 -221.9553 18.9561 21.0820 0.2171

JOB |

Energies

Energy Value Units
SCF Done: -1753.65923955 Eh
Zero-point correction 0.400361 Eh
Thermal correction to Energy 0.431527 Eh
Thermal correction to Enthalpy 0.432471 Eh
Thermal correction to Gibbs Free Energy 0.336104 Eh
Sum of electronic and zero-point Energies -1753.258878 Eh
Sum of electronic and thermal Energies -1753.227713 Eh
Sum of electronic and thermal Enthalpies -1753.226769 Eh
Sum of electronic and thermal Free Energies -1753.323136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1079 2.4263 -0.2865 6.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2252 -182.9156 -221.5814 -16.0857 -23.0263 5.6554

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