GENERAL INFO

Title: 000252357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O6
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: -1457.04589555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -4.4857 0.0117 4.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5052 -183.5131 -195.0397 0.0214 5.9830 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -1457.04589496 Eh
Zero-point correction 0.476621 Eh
Thermal correction to Energy 0.510231 Eh
Thermal correction to Enthalpy 0.511175 Eh
Thermal correction to Gibbs Free Energy 0.404703 Eh
Sum of electronic and zero-point Energies -1456.569274 Eh
Sum of electronic and thermal Energies -1456.535664 Eh
Sum of electronic and thermal Enthalpies -1456.534720 Eh
Sum of electronic and thermal Free Energies -1456.641192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0032 4.4858 4.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5358 -195.0091 -183.7514 5.9302 -0.0046 -0.0108

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