GENERAL INFO

Title: 000155474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 3
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: -651.184770244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7878 -0.3874 -0.2409 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9307 -90.6464 -75.2360 -5.4616 -1.4436 -1.0953

JOB |

Energies

Energy Value Units
SCF Done: -651.184782586 Eh
Zero-point correction 0.205617 Eh
Thermal correction to Energy 0.218508 Eh
Thermal correction to Enthalpy 0.219452 Eh
Thermal correction to Gibbs Free Energy 0.165466 Eh
Sum of electronic and zero-point Energies -650.979165 Eh
Sum of electronic and thermal Energies -650.966275 Eh
Sum of electronic and thermal Enthalpies -650.965331 Eh
Sum of electronic and thermal Free Energies -651.019317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8000 0.3856 0.1261 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7563 -90.5025 -75.1333 5.6571 0.5117 0.9836

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