GENERAL INFO

Title: 000230869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O5
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: -801.460822326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8832 -1.4889 -0.5305 7.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8840 -77.4102 -95.1325 -9.9198 -7.3572 -2.8057

JOB |

Energies

Energy Value Units
SCF Done: -801.460834128 Eh
Zero-point correction 0.212535 Eh
Thermal correction to Energy 0.227511 Eh
Thermal correction to Enthalpy 0.228455 Eh
Thermal correction to Gibbs Free Energy 0.171002 Eh
Sum of electronic and zero-point Energies -801.248300 Eh
Sum of electronic and thermal Energies -801.233323 Eh
Sum of electronic and thermal Enthalpies -801.232379 Eh
Sum of electronic and thermal Free Energies -801.289832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9739 -0.7010 0.8633 7.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4351 -75.5757 -92.3789 -6.8465 -5.7035 -0.8869

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