GENERAL INFO

Title: 000295575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186948
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: -651.211097054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6798 -0.2412 0.1587 4.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8294 -80.3349 -85.8681 -13.2243 -0.3356 -0.0560

JOB |

Energies

Energy Value Units
SCF Done: -651.211092164 Eh
Zero-point correction 0.204552 Eh
Thermal correction to Energy 0.218242 Eh
Thermal correction to Enthalpy 0.219187 Eh
Thermal correction to Gibbs Free Energy 0.162918 Eh
Sum of electronic and zero-point Energies -651.006540 Eh
Sum of electronic and thermal Energies -650.992850 Eh
Sum of electronic and thermal Enthalpies -650.991905 Eh
Sum of electronic and thermal Free Energies -651.048174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6840 0.2075 -0.0012 4.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0976 -80.4891 -85.8589 -13.2207 -0.0121 -0.0113

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