GENERAL INFO

Title: 000111404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88495
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: -651.152846544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4066 -0.8807 2.3579 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5907 -71.8590 -82.0137 -6.2043 13.3878 3.0023

JOB |

Energies

Energy Value Units
SCF Done: -651.152838977 Eh
Zero-point correction 0.204544 Eh
Thermal correction to Energy 0.216966 Eh
Thermal correction to Enthalpy 0.217910 Eh
Thermal correction to Gibbs Free Energy 0.162537 Eh
Sum of electronic and zero-point Energies -650.948295 Eh
Sum of electronic and thermal Energies -650.935873 Eh
Sum of electronic and thermal Enthalpies -650.934929 Eh
Sum of electronic and thermal Free Energies -650.990302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3107 0.8851 2.4890 4.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7965 -72.0775 -83.0126 -6.4294 -13.7732 -3.1249

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