GENERAL INFO

Title: 000220191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O5
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: -841.908590839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5561 -0.4431 3.5592 3.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9405 -100.5602 -94.2907 1.1404 -5.2059 -1.0867

JOB |

Energies

Energy Value Units
SCF Done: -841.908604893 Eh
Zero-point correction 0.265222 Eh
Thermal correction to Energy 0.280810 Eh
Thermal correction to Enthalpy 0.281754 Eh
Thermal correction to Gibbs Free Energy 0.220638 Eh
Sum of electronic and zero-point Energies -841.643383 Eh
Sum of electronic and thermal Energies -841.627795 Eh
Sum of electronic and thermal Enthalpies -841.626851 Eh
Sum of electronic and thermal Free Energies -841.687966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0717 3.0474 -1.3085 3.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1595 -92.8612 -99.9696 -3.1276 0.4319 -2.3104

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