GENERAL INFO

Title: 000228756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O3
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: -927.169611229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4882 1.1070 -1.8945 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0000 -115.6923 -132.8380 3.7711 3.9597 -4.4623

JOB |

Energies

Energy Value Units
SCF Done: -927.169596125 Eh
Zero-point correction 0.420772 Eh
Thermal correction to Energy 0.444476 Eh
Thermal correction to Enthalpy 0.445420 Eh
Thermal correction to Gibbs Free Energy 0.364055 Eh
Sum of electronic and zero-point Energies -926.748824 Eh
Sum of electronic and thermal Energies -926.725120 Eh
Sum of electronic and thermal Enthalpies -926.724176 Eh
Sum of electronic and thermal Free Energies -926.805541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 1.2527 -1.8404 2.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9579 -114.6480 -134.0735 2.7187 3.8266 -3.1411

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