GENERAL INFO

Title: 000256934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162191
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: -884.503949466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4503 0.5601 3.2358 3.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2887 -107.9113 -117.4966 7.0678 -3.7574 2.1371

JOB |

Energies

Energy Value Units
SCF Done: -884.503821504 Eh
Zero-point correction 0.343829 Eh
Thermal correction to Energy 0.363918 Eh
Thermal correction to Enthalpy 0.364862 Eh
Thermal correction to Gibbs Free Energy 0.295409 Eh
Sum of electronic and zero-point Energies -884.159993 Eh
Sum of electronic and thermal Energies -884.139903 Eh
Sum of electronic and thermal Enthalpies -884.138959 Eh
Sum of electronic and thermal Free Energies -884.208412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3702 -0.3457 3.3001 3.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4486 -109.5888 -116.0145 7.8416 -1.4337 4.6104

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