GENERAL INFO

Title: 000283657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178146
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: -1003.47900460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2057 1.0768 1.6592 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7238 -130.9570 -134.1900 -1.9152 3.6637 5.6354

JOB |

Energies

Energy Value Units
SCF Done: -1003.47898974 Eh
Zero-point correction 0.453909 Eh
Thermal correction to Energy 0.475664 Eh
Thermal correction to Enthalpy 0.476608 Eh
Thermal correction to Gibbs Free Energy 0.404082 Eh
Sum of electronic and zero-point Energies -1003.025081 Eh
Sum of electronic and thermal Energies -1003.003326 Eh
Sum of electronic and thermal Enthalpies -1003.002382 Eh
Sum of electronic and thermal Free Energies -1003.074908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2312 -1.0953 -1.6436 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5854 -130.8753 -134.3816 1.7371 -3.4496 5.6320

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