GENERAL INFO

Title: 000226200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.161717171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7228 -0.0665 2.9330 3.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2710 -79.3449 -100.7151 -1.7556 6.3364 0.2120

JOB |

Energies

Energy Value Units
SCF Done: -731.161738251 Eh
Zero-point correction 0.296265 Eh
Thermal correction to Energy 0.314575 Eh
Thermal correction to Enthalpy 0.315519 Eh
Thermal correction to Gibbs Free Energy 0.248553 Eh
Sum of electronic and zero-point Energies -730.865473 Eh
Sum of electronic and thermal Energies -730.847164 Eh
Sum of electronic and thermal Enthalpies -730.846219 Eh
Sum of electronic and thermal Free Energies -730.913185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6959 -0.0354 -2.9402 3.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1836 -79.3934 -100.9475 1.8825 6.4779 -0.0374

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