GENERAL INFO

Title: 000267137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165363
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: -690.454494106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6452 0.0298 0.0549 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3123 -88.6735 -92.0508 -12.7110 -2.7468 0.6903

JOB |

Energies

Energy Value Units
SCF Done: -690.454514971 Eh
Zero-point correction 0.230596 Eh
Thermal correction to Energy 0.244450 Eh
Thermal correction to Enthalpy 0.245394 Eh
Thermal correction to Gibbs Free Energy 0.189013 Eh
Sum of electronic and zero-point Energies -690.223919 Eh
Sum of electronic and thermal Energies -690.210065 Eh
Sum of electronic and thermal Enthalpies -690.209121 Eh
Sum of electronic and thermal Free Energies -690.265502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6460 0.0027 0.0038 3.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3767 -88.2236 -92.1864 -13.1909 0.0147 -0.0111

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