GENERAL INFO

Title: 000250151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O4
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: -1005.91437778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.5375 0.0013 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4022 -141.6542 -136.9358 0.0026 -5.8955 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1005.91401334 Eh
Zero-point correction 0.490774 Eh
Thermal correction to Energy 0.516595 Eh
Thermal correction to Enthalpy 0.517540 Eh
Thermal correction to Gibbs Free Energy 0.433304 Eh
Sum of electronic and zero-point Energies -1005.423240 Eh
Sum of electronic and thermal Energies -1005.397418 Eh
Sum of electronic and thermal Enthalpies -1005.396474 Eh
Sum of electronic and thermal Free Energies -1005.480709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 3.5374 -0.0005 3.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7604 -144.0135 -138.5758 -0.0054 -3.8522 0.0053

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