GENERAL INFO

Title: 000249194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.461770730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5202 2.8322 2.5156 5.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9762 -77.1006 -80.8962 -7.6766 -12.3106 0.5047

JOB |

Energies

Energy Value Units
SCF Done: -651.461764189 Eh
Zero-point correction 0.219773 Eh
Thermal correction to Energy 0.233805 Eh
Thermal correction to Enthalpy 0.234749 Eh
Thermal correction to Gibbs Free Energy 0.177705 Eh
Sum of electronic and zero-point Energies -651.241991 Eh
Sum of electronic and thermal Energies -651.227959 Eh
Sum of electronic and thermal Enthalpies -651.227015 Eh
Sum of electronic and thermal Free Energies -651.284059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4097 3.0462 2.4159 5.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6118 -77.4214 -82.1790 -9.2975 -12.4293 -0.5603

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