GENERAL INFO

Title: 000248480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150541
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: -651.225070717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -0.4944 1.4819 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6081 -75.7736 -87.3462 -0.5536 1.4023 -5.9302

JOB |

Energies

Energy Value Units
SCF Done: -651.225081321 Eh
Zero-point correction 0.203890 Eh
Thermal correction to Energy 0.217763 Eh
Thermal correction to Enthalpy 0.218707 Eh
Thermal correction to Gibbs Free Energy 0.160689 Eh
Sum of electronic and zero-point Energies -651.021192 Eh
Sum of electronic and thermal Energies -651.007318 Eh
Sum of electronic and thermal Enthalpies -651.006374 Eh
Sum of electronic and thermal Free Energies -651.064393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 -0.1654 1.5586 1.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6420 -79.0019 -84.1997 0.7971 2.9433 -7.4962

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