GENERAL INFO

Title: 000101804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -927.130488558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9883 -2.1224 0.1673 2.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3447 -134.2984 -129.6735 8.6597 1.5823 2.3191

JOB |

Energies

Energy Value Units
SCF Done: -927.130330747 Eh
Zero-point correction 0.416998 Eh
Thermal correction to Energy 0.441133 Eh
Thermal correction to Enthalpy 0.442077 Eh
Thermal correction to Gibbs Free Energy 0.357915 Eh
Sum of electronic and zero-point Energies -926.713333 Eh
Sum of electronic and thermal Energies -926.689198 Eh
Sum of electronic and thermal Enthalpies -926.688253 Eh
Sum of electronic and thermal Free Energies -926.772416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0047 -2.1091 -0.2253 2.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5710 -134.7404 -128.9285 8.3462 3.2269 1.4373

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