GENERAL INFO

Title: 000269543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163554
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: -651.158915161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9001 5.4648 1.1850 8.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6217 -77.2145 -85.6593 16.3512 1.7327 0.2178

JOB |

Energies

Energy Value Units
SCF Done: -651.158903462 Eh
Zero-point correction 0.203145 Eh
Thermal correction to Energy 0.217272 Eh
Thermal correction to Enthalpy 0.218216 Eh
Thermal correction to Gibbs Free Energy 0.161690 Eh
Sum of electronic and zero-point Energies -650.955759 Eh
Sum of electronic and thermal Energies -650.941632 Eh
Sum of electronic and thermal Enthalpies -650.940687 Eh
Sum of electronic and thermal Free Energies -650.997214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4166 4.8855 -0.0005 8.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9571 -73.7723 -85.6431 -14.5058 0.0431 0.0335

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