GENERAL INFO

Title: 000124255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1192.34573887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2959 -3.2123 -0.5839 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1205 -151.1121 -161.7036 -5.8507 -10.4165 2.2816

JOB |

Energies

Energy Value Units
SCF Done: -1192.34569286 Eh
Zero-point correction 0.443219 Eh
Thermal correction to Energy 0.468901 Eh
Thermal correction to Enthalpy 0.469845 Eh
Thermal correction to Gibbs Free Energy 0.381236 Eh
Sum of electronic and zero-point Energies -1191.902474 Eh
Sum of electronic and thermal Energies -1191.876792 Eh
Sum of electronic and thermal Enthalpies -1191.875847 Eh
Sum of electronic and thermal Free Energies -1191.964457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3121 3.1715 -0.7261 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9551 -151.6820 -161.4883 -5.3971 10.6851 -2.6379

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