GENERAL INFO

Title: 000249834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O4
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: -885.691182040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3471 -0.7020 -1.2751 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1720 -117.0800 -108.4511 -1.4533 9.2162 1.0523

JOB |

Energies

Energy Value Units
SCF Done: -885.691049553 Eh
Zero-point correction 0.363134 Eh
Thermal correction to Energy 0.384606 Eh
Thermal correction to Enthalpy 0.385550 Eh
Thermal correction to Gibbs Free Energy 0.311330 Eh
Sum of electronic and zero-point Energies -885.327916 Eh
Sum of electronic and thermal Energies -885.306443 Eh
Sum of electronic and thermal Enthalpies -885.305499 Eh
Sum of electronic and thermal Free Energies -885.379720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0321 -0.2161 1.8573 2.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6536 -114.0236 -111.1525 8.9534 3.0931 2.6306

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