GENERAL INFO

Title: 000270729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O4
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: -1303.15380578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0746 -3.8307 6.2597 7.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6324 -175.3328 -171.0383 17.4229 -15.4908 9.4261

JOB |

Energies

Energy Value Units
SCF Done: -1303.15376869 Eh
Zero-point correction 0.407838 Eh
Thermal correction to Energy 0.434117 Eh
Thermal correction to Enthalpy 0.435061 Eh
Thermal correction to Gibbs Free Energy 0.344649 Eh
Sum of electronic and zero-point Energies -1302.745931 Eh
Sum of electronic and thermal Energies -1302.719652 Eh
Sum of electronic and thermal Enthalpies -1302.718708 Eh
Sum of electronic and thermal Free Energies -1302.809120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1103 3.5007 -6.4440 7.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8801 -174.2161 -172.0621 -16.7067 16.5401 9.4790

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