GENERAL INFO

Title: 000188828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 O 4
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: -1268.70595583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 -1.7633 -0.9982 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3020 -175.4267 -164.9593 -13.2484 -4.2196 -2.0971

JOB |

Energies

Energy Value Units
SCF Done: -1268.70577877 Eh
Zero-point correction 0.471573 Eh
Thermal correction to Energy 0.497488 Eh
Thermal correction to Enthalpy 0.498433 Eh
Thermal correction to Gibbs Free Energy 0.413095 Eh
Sum of electronic and zero-point Energies -1268.234205 Eh
Sum of electronic and thermal Energies -1268.208290 Eh
Sum of electronic and thermal Enthalpies -1268.207346 Eh
Sum of electronic and thermal Free Energies -1268.292683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5676 -0.0245 -2.0251 2.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9801 -165.5821 -174.5782 -4.2574 13.3683 3.3393

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