GENERAL INFO

Title: 000151288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94470
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: -924.764616602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9038 -3.6782 -1.6042 4.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9227 -116.7759 -128.4907 10.4408 -4.9372 -6.3173

JOB |

Energies

Energy Value Units
SCF Done: -924.764566736 Eh
Zero-point correction 0.383183 Eh
Thermal correction to Energy 0.402151 Eh
Thermal correction to Enthalpy 0.403095 Eh
Thermal correction to Gibbs Free Energy 0.337304 Eh
Sum of electronic and zero-point Energies -924.381384 Eh
Sum of electronic and thermal Energies -924.362415 Eh
Sum of electronic and thermal Enthalpies -924.361471 Eh
Sum of electronic and thermal Free Energies -924.427263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9371 3.6905 1.5129 4.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0854 -117.2341 -128.2249 -10.5208 5.1026 -6.6449

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