GENERAL INFO

Title: 000231538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26O4
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: -1381.61890783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1060 -2.3883 -0.8745 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4761 -179.7617 -177.4098 -1.6914 -15.8919 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1381.61890114 Eh
Zero-point correction 0.461491 Eh
Thermal correction to Energy 0.489668 Eh
Thermal correction to Enthalpy 0.490612 Eh
Thermal correction to Gibbs Free Energy 0.403170 Eh
Sum of electronic and zero-point Energies -1381.157410 Eh
Sum of electronic and thermal Energies -1381.129233 Eh
Sum of electronic and thermal Enthalpies -1381.128289 Eh
Sum of electronic and thermal Free Energies -1381.215731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8036 2.5904 -0.9736 3.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6050 -179.5086 -178.3454 1.3292 15.2240 1.7471

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