GENERAL INFO

Title: 000185440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111081
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: -802.610010740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2131 1.4012 0.2225 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2211 -87.8003 -94.2915 -5.7457 -6.9113 -2.8175

JOB |

Energies

Energy Value Units
SCF Done: -802.610010748 Eh
Zero-point correction 0.234070 Eh
Thermal correction to Energy 0.250928 Eh
Thermal correction to Enthalpy 0.251872 Eh
Thermal correction to Gibbs Free Energy 0.188990 Eh
Sum of electronic and zero-point Energies -802.375941 Eh
Sum of electronic and thermal Energies -802.359083 Eh
Sum of electronic and thermal Enthalpies -802.358139 Eh
Sum of electronic and thermal Free Energies -802.421020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0561 -1.5286 0.1854 1.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4386 -88.9572 -94.4954 -4.5403 5.4252 4.2065

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