GENERAL INFO

Title: 000003262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -1193.57292225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4376 0.2930 0.3798 0.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7707 -164.0624 -164.1709 -16.0418 12.3046 -2.4808

JOB |

Energies

Energy Value Units
SCF Done: -1193.57290852 Eh
Zero-point correction 0.468731 Eh
Thermal correction to Energy 0.493264 Eh
Thermal correction to Enthalpy 0.494208 Eh
Thermal correction to Gibbs Free Energy 0.413465 Eh
Sum of electronic and zero-point Energies -1193.104178 Eh
Sum of electronic and thermal Energies -1193.079644 Eh
Sum of electronic and thermal Enthalpies -1193.078700 Eh
Sum of electronic and thermal Free Energies -1193.159443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4395 -0.0984 0.4681 0.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9794 -161.2971 -166.5944 -19.9826 -4.0192 0.4840

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