GENERAL INFO

Title: 000094227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -690.461187842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2350 -3.8207 -0.9384 3.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9505 -90.0463 -90.3089 3.5966 5.3291 -1.8500

JOB |

Energies

Energy Value Units
SCF Done: -690.461178156 Eh
Zero-point correction 0.235373 Eh
Thermal correction to Energy 0.249206 Eh
Thermal correction to Enthalpy 0.250150 Eh
Thermal correction to Gibbs Free Energy 0.191235 Eh
Sum of electronic and zero-point Energies -690.225805 Eh
Sum of electronic and thermal Energies -690.211972 Eh
Sum of electronic and thermal Enthalpies -690.211028 Eh
Sum of electronic and thermal Free Energies -690.269944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1951 3.8210 0.9463 3.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7887 -90.3473 -90.2348 -2.7306 -5.0954 -1.7252

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