GENERAL INFO

Title: 000231714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O6
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: -1452.21952985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5593 2.5815 -0.5123 3.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6418 -187.3783 -170.2230 6.6138 7.6857 6.6111

JOB |

Energies

Energy Value Units
SCF Done: -1452.21942831 Eh
Zero-point correction 0.387813 Eh
Thermal correction to Energy 0.417684 Eh
Thermal correction to Enthalpy 0.418628 Eh
Thermal correction to Gibbs Free Energy 0.320976 Eh
Sum of electronic and zero-point Energies -1451.831616 Eh
Sum of electronic and thermal Energies -1451.801745 Eh
Sum of electronic and thermal Enthalpies -1451.800801 Eh
Sum of electronic and thermal Free Energies -1451.898453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5461 2.5058 0.8275 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0412 -185.4517 -172.2980 -7.5476 6.4590 -7.8079

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