GENERAL INFO

Title: 000190904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 5
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: -803.857558979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5335 4.7286 -0.8859 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7773 -107.7508 -93.1955 11.4058 3.3051 1.1232

JOB |

Energies

Energy Value Units
SCF Done: -803.857493086 Eh
Zero-point correction 0.255302 Eh
Thermal correction to Energy 0.273125 Eh
Thermal correction to Enthalpy 0.274069 Eh
Thermal correction to Gibbs Free Energy 0.209476 Eh
Sum of electronic and zero-point Energies -803.602191 Eh
Sum of electronic and thermal Energies -803.584368 Eh
Sum of electronic and thermal Enthalpies -803.583424 Eh
Sum of electronic and thermal Free Energies -803.648017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8245 -4.6434 0.1643 5.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2539 -106.9691 -93.6693 10.5663 -5.9586 1.9712

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