GENERAL INFO

Title: 000049017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -802.683967920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0521 -3.2882 -0.0577 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9188 -90.5038 -95.7737 5.2348 0.3026 2.3596

JOB |

Energies

Energy Value Units
SCF Done: -802.683963362 Eh
Zero-point correction 0.235320 Eh
Thermal correction to Energy 0.251941 Eh
Thermal correction to Enthalpy 0.252885 Eh
Thermal correction to Gibbs Free Energy 0.189278 Eh
Sum of electronic and zero-point Energies -802.448643 Eh
Sum of electronic and thermal Energies -802.432023 Eh
Sum of electronic and thermal Enthalpies -802.431079 Eh
Sum of electronic and thermal Free Energies -802.494685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0169 3.3084 0.2904 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9476 -90.2154 -96.1704 4.9072 0.0343 -1.6126

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