GENERAL INFO

Title: 000239607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4
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: -888.165247175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 2.6220 0.3214 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9462 -123.1265 -116.1035 0.9722 -7.0940 -0.8838

JOB |

Energies

Energy Value Units
SCF Done: -888.165139109 Eh
Zero-point correction 0.408465 Eh
Thermal correction to Energy 0.431968 Eh
Thermal correction to Enthalpy 0.432913 Eh
Thermal correction to Gibbs Free Energy 0.349305 Eh
Sum of electronic and zero-point Energies -887.756674 Eh
Sum of electronic and thermal Energies -887.733171 Eh
Sum of electronic and thermal Enthalpies -887.732227 Eh
Sum of electronic and thermal Free Energies -887.815834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0331 0.0111 -2.6417 2.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5735 -116.3698 -123.9839 -6.4009 0.1079 0.0561

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