GENERAL INFO

Title: 000282581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O5
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: -1377.07120314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3289 -3.3437 2.7826 9.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0357 -162.2112 -179.6472 4.5520 -19.1654 -5.0727

JOB |

Energies

Energy Value Units
SCF Done: -1377.07119915 Eh
Zero-point correction 0.387485 Eh
Thermal correction to Energy 0.415115 Eh
Thermal correction to Enthalpy 0.416059 Eh
Thermal correction to Gibbs Free Energy 0.325528 Eh
Sum of electronic and zero-point Energies -1376.683714 Eh
Sum of electronic and thermal Energies -1376.656085 Eh
Sum of electronic and thermal Enthalpies -1376.655140 Eh
Sum of electronic and thermal Free Energies -1376.745671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4176 -3.1485 -2.7430 9.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2996 -163.1760 -180.4222 -2.9898 -18.0040 4.9027

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