GENERAL INFO

Title: 000249802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O4
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: -1003.50600285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2925 -0.1451 -3.0077 3.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0550 -126.8234 -140.6188 0.5982 -1.9356 -0.2316

JOB |

Energies

Energy Value Units
SCF Done: -1003.50596669 Eh
Zero-point correction 0.449384 Eh
Thermal correction to Energy 0.474237 Eh
Thermal correction to Enthalpy 0.475181 Eh
Thermal correction to Gibbs Free Energy 0.390302 Eh
Sum of electronic and zero-point Energies -1003.056582 Eh
Sum of electronic and thermal Energies -1003.031729 Eh
Sum of electronic and thermal Enthalpies -1003.030785 Eh
Sum of electronic and thermal Free Energies -1003.115664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2945 -1.6050 2.5480 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1194 -129.9198 -137.8459 0.2548 -1.4486 5.8841

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