GENERAL INFO

Title: 000231631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O3
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: -1226.84625408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5154 0.5765 -2.1883 2.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3793 -163.0149 -159.8135 -5.8535 -1.3070 1.4971

JOB |

Energies

Energy Value Units
SCF Done: -1226.84624038 Eh
Zero-point correction 0.381506 Eh
Thermal correction to Energy 0.405654 Eh
Thermal correction to Enthalpy 0.406598 Eh
Thermal correction to Gibbs Free Energy 0.324465 Eh
Sum of electronic and zero-point Energies -1226.464735 Eh
Sum of electronic and thermal Energies -1226.440587 Eh
Sum of electronic and thermal Enthalpies -1226.439643 Eh
Sum of electronic and thermal Free Energies -1226.521776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4785 -0.8894 2.0899 2.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2308 -163.3696 -159.5019 5.5077 1.9382 0.7144

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