GENERAL INFO

Title: 000142748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 1
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: -964.752240354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3807 -0.9653 -3.5945 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5719 -134.4977 -144.2409 0.1875 16.9481 4.1290

JOB |

Energies

Energy Value Units
SCF Done: -964.752200743 Eh
Zero-point correction 0.402828 Eh
Thermal correction to Energy 0.423273 Eh
Thermal correction to Enthalpy 0.424217 Eh
Thermal correction to Gibbs Free Energy 0.353714 Eh
Sum of electronic and zero-point Energies -964.349373 Eh
Sum of electronic and thermal Energies -964.328928 Eh
Sum of electronic and thermal Enthalpies -964.327984 Eh
Sum of electronic and thermal Free Energies -964.398487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3456 -1.1181 -3.5833 5.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0094 -134.6368 -144.4103 1.2769 16.8573 3.1737

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