GENERAL INFO

Title: 000177876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -767.998746095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2261 1.9919 0.1828 2.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2340 -88.1953 -100.0123 -0.9748 5.6336 5.5292

JOB |

Energies

Energy Value Units
SCF Done: -767.998738140 Eh
Zero-point correction 0.281758 Eh
Thermal correction to Energy 0.298873 Eh
Thermal correction to Enthalpy 0.299818 Eh
Thermal correction to Gibbs Free Energy 0.234155 Eh
Sum of electronic and zero-point Energies -767.716980 Eh
Sum of electronic and thermal Energies -767.699865 Eh
Sum of electronic and thermal Enthalpies -767.698921 Eh
Sum of electronic and thermal Free Energies -767.764583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9064 2.3064 0.0325 2.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7643 -87.9481 -100.5088 -0.4858 6.5347 -3.5632

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