GENERAL INFO

Title: 000130648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -967.149183919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6371 0.2985 1.6183 1.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9529 -143.2182 -142.7138 -4.3226 -15.1952 3.3935

JOB |

Energies

Energy Value Units
SCF Done: -967.149145759 Eh
Zero-point correction 0.443002 Eh
Thermal correction to Energy 0.466685 Eh
Thermal correction to Enthalpy 0.467630 Eh
Thermal correction to Gibbs Free Energy 0.390391 Eh
Sum of electronic and zero-point Energies -966.706144 Eh
Sum of electronic and thermal Energies -966.682460 Eh
Sum of electronic and thermal Enthalpies -966.681516 Eh
Sum of electronic and thermal Free Energies -966.758754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6479 -0.7438 1.4633 1.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4083 -140.7424 -144.9038 -8.9533 13.2720 -3.2840

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