GENERAL INFO

Title: 000268437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.443042150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4567 6.8175 -2.2583 7.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3518 -87.2365 -88.8121 -0.0028 -7.7414 4.7894

JOB |

Energies

Energy Value Units
SCF Done: -690.443037569 Eh
Zero-point correction 0.230615 Eh
Thermal correction to Energy 0.246234 Eh
Thermal correction to Enthalpy 0.247178 Eh
Thermal correction to Gibbs Free Energy 0.186447 Eh
Sum of electronic and zero-point Energies -690.212423 Eh
Sum of electronic and thermal Energies -690.196804 Eh
Sum of electronic and thermal Enthalpies -690.195860 Eh
Sum of electronic and thermal Free Energies -690.256590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 6.6732 2.6353 7.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3224 -85.8054 -88.8713 0.9713 -7.5794 -3.8456

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