GENERAL INFO

Title: 000142364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -801.418208765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3300 -0.5355 -2.1018 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7555 -93.5897 -93.5159 7.0673 7.5885 10.5613

JOB |

Energies

Energy Value Units
SCF Done: -801.418134282 Eh
Zero-point correction 0.211530 Eh
Thermal correction to Energy 0.227286 Eh
Thermal correction to Enthalpy 0.228230 Eh
Thermal correction to Gibbs Free Energy 0.167993 Eh
Sum of electronic and zero-point Energies -801.206604 Eh
Sum of electronic and thermal Energies -801.190848 Eh
Sum of electronic and thermal Enthalpies -801.189904 Eh
Sum of electronic and thermal Free Energies -801.250141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0430 -0.4595 2.2747 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1027 -96.0534 -93.6916 -6.4578 7.2661 -9.2212

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