GENERAL INFO

Title: 000252468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O4
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: -1191.37695544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7070 -0.4594 -2.4222 3.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9934 -154.0961 -157.2530 0.1024 6.2685 -9.1654

JOB |

Energies

Energy Value Units
SCF Done: -1191.37697292 Eh
Zero-point correction 0.431305 Eh
Thermal correction to Energy 0.458619 Eh
Thermal correction to Enthalpy 0.459563 Eh
Thermal correction to Gibbs Free Energy 0.372858 Eh
Sum of electronic and zero-point Energies -1190.945668 Eh
Sum of electronic and thermal Energies -1190.918354 Eh
Sum of electronic and thermal Enthalpies -1190.917410 Eh
Sum of electronic and thermal Free Energies -1191.004115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7771 -0.4258 2.3492 3.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7833 -148.7517 -163.2089 2.2937 -4.7191 -6.1807

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