GENERAL INFO

Title: 000073716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43293
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: -690.478265999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1636 1.1505 -0.2674 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7238 -93.8092 -84.5021 -16.8489 1.8456 2.9174

JOB |

Energies

Energy Value Units
SCF Done: -690.478282248 Eh
Zero-point correction 0.231836 Eh
Thermal correction to Energy 0.247366 Eh
Thermal correction to Enthalpy 0.248310 Eh
Thermal correction to Gibbs Free Energy 0.184630 Eh
Sum of electronic and zero-point Energies -690.246446 Eh
Sum of electronic and thermal Energies -690.230916 Eh
Sum of electronic and thermal Enthalpies -690.229972 Eh
Sum of electronic and thermal Free Energies -690.293652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2329 0.9735 -0.0565 3.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3378 -92.6522 -83.8349 18.1692 -1.0516 -0.6136

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