GENERAL INFO

Title: 000155288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 O 7
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: -1604.70297332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4399 2.0905 0.8765 2.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2883 -185.0007 -200.2030 -8.8345 -18.1550 10.1553

JOB |

Energies

Energy Value Units
SCF Done: -1604.70300499 Eh
Zero-point correction 0.428907 Eh
Thermal correction to Energy 0.460152 Eh
Thermal correction to Enthalpy 0.461096 Eh
Thermal correction to Gibbs Free Energy 0.362773 Eh
Sum of electronic and zero-point Energies -1604.274098 Eh
Sum of electronic and thermal Energies -1604.242853 Eh
Sum of electronic and thermal Enthalpies -1604.241909 Eh
Sum of electronic and thermal Free Energies -1604.340232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2076 -2.1987 0.9574 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0569 -187.6376 -200.0667 -8.2650 19.2494 -8.4359

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