GENERAL INFO

Title: 000257228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O4
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: -1001.12317958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7240 -0.7620 2.0983 2.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8875 -120.9860 -131.9629 -14.5704 4.3407 -0.6457

JOB |

Energies

Energy Value Units
SCF Done: -1001.12320378 Eh
Zero-point correction 0.403093 Eh
Thermal correction to Energy 0.427821 Eh
Thermal correction to Enthalpy 0.428765 Eh
Thermal correction to Gibbs Free Energy 0.346297 Eh
Sum of electronic and zero-point Energies -1000.720111 Eh
Sum of electronic and thermal Energies -1000.695383 Eh
Sum of electronic and thermal Enthalpies -1000.694439 Eh
Sum of electronic and thermal Free Energies -1000.776906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4727 -0.6075 2.2173 2.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0716 -127.2267 -132.5967 -13.6696 5.6394 0.0277

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