GENERAL INFO

Title: 000299840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.183595309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1802 -1.9926 -0.0537 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8598 -81.9111 -87.2878 1.2395 3.1952 -0.6109

JOB |

Energies

Energy Value Units
SCF Done: -651.183548228 Eh
Zero-point correction 0.206263 Eh
Thermal correction to Energy 0.218109 Eh
Thermal correction to Enthalpy 0.219054 Eh
Thermal correction to Gibbs Free Energy 0.166032 Eh
Sum of electronic and zero-point Energies -650.977286 Eh
Sum of electronic and thermal Energies -650.965439 Eh
Sum of electronic and thermal Enthalpies -650.964495 Eh
Sum of electronic and thermal Free Energies -651.017517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 -1.9671 0.3551 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7436 -82.3307 -87.1539 2.8761 0.9371 -1.4188

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