GENERAL INFO

Title: 000290104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182849
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: -1117.18554765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4635 0.3129 -0.0153 0.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8175 -149.5789 -160.2683 2.9757 -12.2167 -0.3138

JOB |

Energies

Energy Value Units
SCF Done: -1117.18550130 Eh
Zero-point correction 0.437132 Eh
Thermal correction to Energy 0.462388 Eh
Thermal correction to Enthalpy 0.463332 Eh
Thermal correction to Gibbs Free Energy 0.376590 Eh
Sum of electronic and zero-point Energies -1116.748369 Eh
Sum of electronic and thermal Energies -1116.723114 Eh
Sum of electronic and thermal Enthalpies -1116.722169 Eh
Sum of electronic and thermal Free Energies -1116.808911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4609 0.3175 0.0078 0.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1266 -149.4964 -160.9458 -3.0326 -11.2670 0.5665

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