GENERAL INFO

Title: 000161373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 5
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: -1301.01855789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 0.8915 -5.9608 6.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7450 -164.7633 -181.7553 -1.3266 -2.1296 -15.9022

JOB |

Energies

Energy Value Units
SCF Done: -1301.01856434 Eh
Zero-point correction 0.377930 Eh
Thermal correction to Energy 0.403072 Eh
Thermal correction to Enthalpy 0.404016 Eh
Thermal correction to Gibbs Free Energy 0.321877 Eh
Sum of electronic and zero-point Energies -1300.640634 Eh
Sum of electronic and thermal Energies -1300.615492 Eh
Sum of electronic and thermal Enthalpies -1300.614548 Eh
Sum of electronic and thermal Free Energies -1300.696688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.8798 -5.9640 6.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6638 -164.6477 -180.9847 -0.0029 -0.0404 -16.6903

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