GENERAL INFO

Title: 000090534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 4
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: -1001.13633812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0810 -2.2411 -1.7279 3.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3976 -126.0935 -133.5940 14.9463 14.4428 -3.1273

JOB |

Energies

Energy Value Units
SCF Done: -1001.13631622 Eh
Zero-point correction 0.403758 Eh
Thermal correction to Energy 0.428410 Eh
Thermal correction to Enthalpy 0.429354 Eh
Thermal correction to Gibbs Free Energy 0.342938 Eh
Sum of electronic and zero-point Energies -1000.732558 Eh
Sum of electronic and thermal Energies -1000.707907 Eh
Sum of electronic and thermal Enthalpies -1000.706962 Eh
Sum of electronic and thermal Free Energies -1000.793378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 -2.2042 -1.7411 3.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6457 -124.2507 -134.8048 15.3717 14.9178 -3.0314

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