GENERAL INFO

Title: 000225887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O4
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: -1002.25710761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1677 -0.7064 -1.9581 2.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2703 -129.9524 -133.3800 6.1743 0.1332 -5.3098

JOB |

Energies

Energy Value Units
SCF Done: -1002.25707874 Eh
Zero-point correction 0.426359 Eh
Thermal correction to Energy 0.450815 Eh
Thermal correction to Enthalpy 0.451759 Eh
Thermal correction to Gibbs Free Energy 0.368663 Eh
Sum of electronic and zero-point Energies -1001.830720 Eh
Sum of electronic and thermal Energies -1001.806264 Eh
Sum of electronic and thermal Enthalpies -1001.805320 Eh
Sum of electronic and thermal Free Energies -1001.888416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1594 0.6403 -1.9816 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1042 -130.8769 -133.6722 6.6768 -0.9234 5.0094

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