GENERAL INFO

Title: 000249235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153484
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: -888.169487967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3063 0.7218 -0.2797 0.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6934 -108.6920 -124.3244 -3.6220 -12.5790 -2.0702

JOB |

Energies

Energy Value Units
SCF Done: -888.169471743 Eh
Zero-point correction 0.406953 Eh
Thermal correction to Energy 0.431444 Eh
Thermal correction to Enthalpy 0.432388 Eh
Thermal correction to Gibbs Free Energy 0.349009 Eh
Sum of electronic and zero-point Energies -887.762518 Eh
Sum of electronic and thermal Energies -887.738028 Eh
Sum of electronic and thermal Enthalpies -887.737084 Eh
Sum of electronic and thermal Free Energies -887.820463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3197 0.7448 -0.1903 0.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6227 -108.4400 -125.6957 -2.2481 -12.5347 -0.4238

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