GENERAL INFO

Title: 000028568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.425216243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1643 -1.5649 -0.8214 3.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8635 -73.1483 -88.1405 -0.9935 -4.8727 -1.9551

JOB |

Energies

Energy Value Units
SCF Done: -652.425228891 Eh
Zero-point correction 0.225497 Eh
Thermal correction to Energy 0.240357 Eh
Thermal correction to Enthalpy 0.241301 Eh
Thermal correction to Gibbs Free Energy 0.183493 Eh
Sum of electronic and zero-point Energies -652.199731 Eh
Sum of electronic and thermal Energies -652.184872 Eh
Sum of electronic and thermal Enthalpies -652.183928 Eh
Sum of electronic and thermal Free Energies -652.241736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1478 -1.6471 0.7171 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8747 -73.6266 -87.8146 1.3780 -4.7266 3.6303

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