GENERAL INFO

Title: 000005756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.772346299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9290 0.4460 1.6490 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7756 -124.2081 -124.0391 11.0346 -3.9727 1.2880

JOB |

Energies

Energy Value Units
SCF Done: -924.772319325 Eh
Zero-point correction 0.383108 Eh
Thermal correction to Energy 0.402310 Eh
Thermal correction to Enthalpy 0.403254 Eh
Thermal correction to Gibbs Free Energy 0.337123 Eh
Sum of electronic and zero-point Energies -924.389212 Eh
Sum of electronic and thermal Energies -924.370010 Eh
Sum of electronic and thermal Enthalpies -924.369065 Eh
Sum of electronic and thermal Free Energies -924.435196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9245 -0.4640 -1.6465 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4452 -124.2377 -124.0655 -11.0634 3.9138 1.3287

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