GENERAL INFO

Title: 000084748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54683
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: -690.416405831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6469 0.7669 -0.8367 5.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9984 -82.4233 -91.9969 20.0673 6.2551 -3.8373

JOB |

Energies

Energy Value Units
SCF Done: -690.416411747 Eh
Zero-point correction 0.230238 Eh
Thermal correction to Energy 0.246245 Eh
Thermal correction to Enthalpy 0.247189 Eh
Thermal correction to Gibbs Free Energy 0.185705 Eh
Sum of electronic and zero-point Energies -690.186173 Eh
Sum of electronic and thermal Energies -690.170167 Eh
Sum of electronic and thermal Enthalpies -690.169223 Eh
Sum of electronic and thermal Free Energies -690.230706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6517 0.5289 0.9748 5.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8311 -80.8975 -92.0033 -20.3207 5.3354 3.0550

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