GENERAL INFO

Title: 000276709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O2
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: -1117.21528927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5609 1.2557 -0.2651 1.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1770 -153.7915 -150.2566 6.0580 -4.7928 0.9221

JOB |

Energies

Energy Value Units
SCF Done: -1117.21518318 Eh
Zero-point correction 0.438779 Eh
Thermal correction to Energy 0.463657 Eh
Thermal correction to Enthalpy 0.464601 Eh
Thermal correction to Gibbs Free Energy 0.379477 Eh
Sum of electronic and zero-point Energies -1116.776404 Eh
Sum of electronic and thermal Energies -1116.751526 Eh
Sum of electronic and thermal Enthalpies -1116.750582 Eh
Sum of electronic and thermal Free Energies -1116.835706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5634 -1.2267 -0.3722 1.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8972 -154.1990 -150.4173 -7.3162 1.5966 -0.3946

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