GENERAL INFO

Title: 000171593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 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: -1568.81102850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2430 -0.1224 0.0010 6.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5766 -204.0553 -189.1236 -0.2479 0.1311 6.2059

JOB |

Energies

Energy Value Units
SCF Done: -1568.81094200 Eh
Zero-point correction 0.456862 Eh
Thermal correction to Energy 0.486770 Eh
Thermal correction to Enthalpy 0.487715 Eh
Thermal correction to Gibbs Free Energy 0.395159 Eh
Sum of electronic and zero-point Energies -1568.354080 Eh
Sum of electronic and thermal Energies -1568.324172 Eh
Sum of electronic and thermal Enthalpies -1568.323227 Eh
Sum of electronic and thermal Free Energies -1568.415783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 6.2440 -0.0010 6.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9618 -189.2465 -187.2321 -0.0004 2.5643 -0.0097

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