GENERAL INFO

Title: 000135764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 O 3
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: -1154.33295518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6368 4.3435 0.0561 4.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8417 -159.1714 -163.6101 -15.1705 -1.0518 -0.6558

JOB |

Energies

Energy Value Units
SCF Done: -1154.33295484 Eh
Zero-point correction 0.436047 Eh
Thermal correction to Energy 0.461479 Eh
Thermal correction to Enthalpy 0.462423 Eh
Thermal correction to Gibbs Free Energy 0.376494 Eh
Sum of electronic and zero-point Energies -1153.896908 Eh
Sum of electronic and thermal Energies -1153.871476 Eh
Sum of electronic and thermal Enthalpies -1153.870532 Eh
Sum of electronic and thermal Free Energies -1153.956460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6365 4.3432 0.0808 4.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3083 -159.1868 -163.6176 -13.1346 -1.0695 -0.6220

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