GENERAL INFO

Title: 000216668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126250
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: -1005.87316343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -1.0340 0.2940 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2289 -136.2430 -137.6281 8.6337 23.6292 0.7363

JOB |

Energies

Energy Value Units
SCF Done: -1005.87309560 Eh
Zero-point correction 0.495909 Eh
Thermal correction to Energy 0.520208 Eh
Thermal correction to Enthalpy 0.521152 Eh
Thermal correction to Gibbs Free Energy 0.439203 Eh
Sum of electronic and zero-point Energies -1005.377187 Eh
Sum of electronic and thermal Energies -1005.352888 Eh
Sum of electronic and thermal Enthalpies -1005.351943 Eh
Sum of electronic and thermal Free Energies -1005.433892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.0011 -1.0759 1.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0609 -137.2355 -136.8590 -25.0076 0.1241 0.0128

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