GENERAL INFO

Title: 000294533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186179
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: -690.489958522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3919 -0.9402 -1.4991 2.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2866 -92.4338 -90.4087 -1.8677 -0.4897 2.4439

JOB |

Energies

Energy Value Units
SCF Done: -690.489954382 Eh
Zero-point correction 0.231445 Eh
Thermal correction to Energy 0.246999 Eh
Thermal correction to Enthalpy 0.247943 Eh
Thermal correction to Gibbs Free Energy 0.185469 Eh
Sum of electronic and zero-point Energies -690.258510 Eh
Sum of electronic and thermal Energies -690.242955 Eh
Sum of electronic and thermal Enthalpies -690.242011 Eh
Sum of electronic and thermal Free Energies -690.304485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3332 -1.4974 1.0791 2.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7587 -91.4402 -91.2940 -1.2250 -2.3874 -2.4812

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