GENERAL INFO

Title: 000221898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130397
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: -651.180081960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7754 2.4353 -1.8517 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9109 -83.0255 -77.4659 -4.0160 -3.6108 2.0025

JOB |

Energies

Energy Value Units
SCF Done: -651.180059078 Eh
Zero-point correction 0.203917 Eh
Thermal correction to Energy 0.217581 Eh
Thermal correction to Enthalpy 0.218525 Eh
Thermal correction to Gibbs Free Energy 0.160985 Eh
Sum of electronic and zero-point Energies -650.976142 Eh
Sum of electronic and thermal Energies -650.962478 Eh
Sum of electronic and thermal Enthalpies -650.961534 Eh
Sum of electronic and thermal Free Energies -651.019074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7909 -3.0206 -0.4269 3.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5238 -83.6851 -78.3967 -2.1369 4.7562 1.4394

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