GENERAL INFO

Title: 000071245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46476
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: -1193.51561497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 -2.5908 -1.6748 3.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7399 -153.2077 -155.4265 -9.0462 4.3639 1.3952

JOB |

Energies

Energy Value Units
SCF Done: -1193.51556284 Eh
Zero-point correction 0.462285 Eh
Thermal correction to Energy 0.489506 Eh
Thermal correction to Enthalpy 0.490450 Eh
Thermal correction to Gibbs Free Energy 0.400983 Eh
Sum of electronic and zero-point Energies -1193.053277 Eh
Sum of electronic and thermal Energies -1193.026057 Eh
Sum of electronic and thermal Enthalpies -1193.025113 Eh
Sum of electronic and thermal Free Energies -1193.114580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3014 2.7916 -1.3112 3.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9986 -154.6848 -157.0403 -8.7161 -4.5621 -2.9131

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