GENERAL INFO

Title: 000085688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1044.68261654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8222 -0.1376 -1.3243 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6033 -152.4303 -150.4403 6.4290 5.7842 -3.7638

JOB |

Energies

Energy Value Units
SCF Done: -1044.68265168 Eh
Zero-point correction 0.492987 Eh
Thermal correction to Energy 0.518592 Eh
Thermal correction to Enthalpy 0.519536 Eh
Thermal correction to Gibbs Free Energy 0.436335 Eh
Sum of electronic and zero-point Energies -1044.189665 Eh
Sum of electronic and thermal Energies -1044.164060 Eh
Sum of electronic and thermal Enthalpies -1044.163115 Eh
Sum of electronic and thermal Free Energies -1044.246317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8394 -0.8395 -1.0025 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6329 -152.6537 -147.5285 9.1454 -0.5852 0.3365

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