GENERAL INFO

Title: 000298922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O5
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: -1378.32428304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4222 -1.5425 0.9958 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4453 -172.5798 -171.0804 -5.9768 6.4120 -2.6286

JOB |

Energies

Energy Value Units
SCF Done: -1378.32424927 Eh
Zero-point correction 0.410511 Eh
Thermal correction to Energy 0.437945 Eh
Thermal correction to Enthalpy 0.438890 Eh
Thermal correction to Gibbs Free Energy 0.349922 Eh
Sum of electronic and zero-point Energies -1377.913739 Eh
Sum of electronic and thermal Energies -1377.886304 Eh
Sum of electronic and thermal Enthalpies -1377.885360 Eh
Sum of electronic and thermal Free Energies -1377.974327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 -0.9612 1.5003 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5681 -174.7427 -169.6949 -0.7048 8.1729 -0.0243

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