GENERAL INFO

Title: 000021269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14463
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: -924.766100291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0489 -1.1777 -0.0616 1.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8811 -121.0999 -128.0080 -9.1657 0.5045 3.6603

JOB |

Energies

Energy Value Units
SCF Done: -924.766076082 Eh
Zero-point correction 0.383837 Eh
Thermal correction to Energy 0.402906 Eh
Thermal correction to Enthalpy 0.403850 Eh
Thermal correction to Gibbs Free Energy 0.337942 Eh
Sum of electronic and zero-point Energies -924.382239 Eh
Sum of electronic and thermal Energies -924.363170 Eh
Sum of electronic and thermal Enthalpies -924.362226 Eh
Sum of electronic and thermal Free Energies -924.428134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0582 -1.1677 0.0857 1.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5520 -121.4023 -127.9257 9.1751 0.2851 -3.8001

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