GENERAL INFO

Title: 000131426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 2
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: -1117.18138882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9012 1.6308 -3.1491 6.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7603 -168.7745 -156.0186 27.4424 9.7386 7.2465

JOB |

Energies

Energy Value Units
SCF Done: -1117.18138076 Eh
Zero-point correction 0.440295 Eh
Thermal correction to Energy 0.463411 Eh
Thermal correction to Enthalpy 0.464355 Eh
Thermal correction to Gibbs Free Energy 0.389393 Eh
Sum of electronic and zero-point Energies -1116.741086 Eh
Sum of electronic and thermal Energies -1116.717970 Eh
Sum of electronic and thermal Enthalpies -1116.717026 Eh
Sum of electronic and thermal Free Energies -1116.791988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0358 1.5001 2.9980 6.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3402 -167.1562 -156.2137 -27.6900 6.3640 -8.9967

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