GENERAL INFO

Title: 000154201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1039.93817396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5456 2.7172 -0.2149 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7018 -157.6759 -151.6780 -8.9357 0.5986 1.1390

JOB |

Energies

Energy Value Units
SCF Done: -1039.93814523 Eh
Zero-point correction 0.406213 Eh
Thermal correction to Energy 0.429125 Eh
Thermal correction to Enthalpy 0.430069 Eh
Thermal correction to Gibbs Free Energy 0.351863 Eh
Sum of electronic and zero-point Energies -1039.531932 Eh
Sum of electronic and thermal Energies -1039.509020 Eh
Sum of electronic and thermal Enthalpies -1039.508076 Eh
Sum of electronic and thermal Free Energies -1039.586282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0371 2.7800 -0.0021 2.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7688 -159.8291 -151.5362 2.0935 0.0724 -0.2550

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