GENERAL INFO

Title: 000095835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 4
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: -653.816485569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 -1.8404 0.7090 1.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7559 -81.2644 -78.5518 -4.9602 0.8984 -0.7028

JOB |

Energies

Energy Value Units
SCF Done: -653.816464434 Eh
Zero-point correction 0.261223 Eh
Thermal correction to Energy 0.278074 Eh
Thermal correction to Enthalpy 0.279019 Eh
Thermal correction to Gibbs Free Energy 0.215167 Eh
Sum of electronic and zero-point Energies -653.555242 Eh
Sum of electronic and thermal Energies -653.538390 Eh
Sum of electronic and thermal Enthalpies -653.537446 Eh
Sum of electronic and thermal Free Energies -653.601297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6690 1.8402 0.3083 1.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5732 -81.0025 -78.9929 2.3530 -1.1096 0.9175

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