GENERAL INFO

Title: 000286078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.535033654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2332 -1.7937 -0.2204 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2380 -107.3366 -117.4151 -3.1371 3.9767 2.8815

JOB |

Energies

Energy Value Units
SCF Done: -884.534905916 Eh
Zero-point correction 0.341083 Eh
Thermal correction to Energy 0.362402 Eh
Thermal correction to Enthalpy 0.363346 Eh
Thermal correction to Gibbs Free Energy 0.289910 Eh
Sum of electronic and zero-point Energies -884.193823 Eh
Sum of electronic and thermal Energies -884.172504 Eh
Sum of electronic and thermal Enthalpies -884.171560 Eh
Sum of electronic and thermal Free Energies -884.244996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 1.6307 -0.5376 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3771 -107.2563 -116.3335 -4.7923 -3.0200 -4.4318

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