GENERAL INFO

Title: 000235422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O5
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: -1075.02919782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0777 2.1358 -0.2004 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3159 -135.6548 -139.7185 14.2561 -13.3675 8.1099

JOB |

Energies

Energy Value Units
SCF Done: -1075.02922361 Eh
Zero-point correction 0.387344 Eh
Thermal correction to Energy 0.410825 Eh
Thermal correction to Enthalpy 0.411769 Eh
Thermal correction to Gibbs Free Energy 0.334287 Eh
Sum of electronic and zero-point Energies -1074.641879 Eh
Sum of electronic and thermal Energies -1074.618399 Eh
Sum of electronic and thermal Enthalpies -1074.617455 Eh
Sum of electronic and thermal Free Energies -1074.694937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0384 -2.1282 0.3958 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6309 -134.3086 -140.1730 -13.4482 15.0733 7.3165

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