GENERAL INFO

Title: 000292527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O5
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: -1079.85290831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0504 0.1425 0.1501 0.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4741 -122.8214 -156.3072 11.0030 5.7340 -3.0177

JOB |

Energies

Energy Value Units
SCF Done: -1079.85295573 Eh
Zero-point correction 0.471266 Eh
Thermal correction to Energy 0.500649 Eh
Thermal correction to Enthalpy 0.501594 Eh
Thermal correction to Gibbs Free Energy 0.406260 Eh
Sum of electronic and zero-point Energies -1079.381690 Eh
Sum of electronic and thermal Energies -1079.352306 Eh
Sum of electronic and thermal Enthalpies -1079.351362 Eh
Sum of electronic and thermal Free Energies -1079.446696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 -0.1266 -0.1676 0.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9758 -123.6400 -157.0385 -10.6101 -6.1143 0.3155

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