GENERAL INFO

Title: 000230849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135466
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: -690.412987815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5714 0.6914 1.1998 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1007 -83.7044 -87.5976 4.9168 6.2882 3.5330

JOB |

Energies

Energy Value Units
SCF Done: -690.412953335 Eh
Zero-point correction 0.233542 Eh
Thermal correction to Energy 0.247730 Eh
Thermal correction to Enthalpy 0.248674 Eh
Thermal correction to Gibbs Free Energy 0.191457 Eh
Sum of electronic and zero-point Energies -690.179411 Eh
Sum of electronic and thermal Energies -690.165223 Eh
Sum of electronic and thermal Enthalpies -690.164279 Eh
Sum of electronic and thermal Free Energies -690.221496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 -0.9263 -1.0516 1.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6431 -81.8879 -89.8070 -5.6175 -5.3309 1.9375

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