GENERAL INFO

Title: 000163313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -925.972455966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 -0.2334 -3.6976 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1509 -117.0704 -136.2786 -2.3258 2.9154 -3.4198

JOB |

Energies

Energy Value Units
SCF Done: -925.972435781 Eh
Zero-point correction 0.401605 Eh
Thermal correction to Energy 0.423541 Eh
Thermal correction to Enthalpy 0.424485 Eh
Thermal correction to Gibbs Free Energy 0.348968 Eh
Sum of electronic and zero-point Energies -925.570831 Eh
Sum of electronic and thermal Energies -925.548895 Eh
Sum of electronic and thermal Enthalpies -925.547950 Eh
Sum of electronic and thermal Free Energies -925.623468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0063 -3.7043 3.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0370 -116.8686 -136.4967 -2.5336 -2.8402 1.7829

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