GENERAL INFO

Title: 000241396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O4
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: -1306.79727956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8810 -6.2769 -0.8010 6.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2880 -184.8010 -174.0192 -17.6145 9.4799 3.3760

JOB |

Energies

Energy Value Units
SCF Done: -1306.79725251 Eh
Zero-point correction 0.469795 Eh
Thermal correction to Energy 0.498756 Eh
Thermal correction to Enthalpy 0.499700 Eh
Thermal correction to Gibbs Free Energy 0.409511 Eh
Sum of electronic and zero-point Energies -1306.327457 Eh
Sum of electronic and thermal Energies -1306.298497 Eh
Sum of electronic and thermal Enthalpies -1306.297553 Eh
Sum of electronic and thermal Free Energies -1306.387741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3343 -6.2003 0.7746 6.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2354 -187.3288 -173.8152 14.5374 9.7391 -3.6367

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