GENERAL INFO

Title: 000288214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184311
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: -690.475590510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8746 -2.3367 -1.0816 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1278 -92.7934 -91.1458 -1.6382 2.0083 2.5207

JOB |

Energies

Energy Value Units
SCF Done: -690.475604827 Eh
Zero-point correction 0.231340 Eh
Thermal correction to Energy 0.246311 Eh
Thermal correction to Enthalpy 0.247255 Eh
Thermal correction to Gibbs Free Energy 0.186294 Eh
Sum of electronic and zero-point Energies -690.244265 Eh
Sum of electronic and thermal Energies -690.229294 Eh
Sum of electronic and thermal Enthalpies -690.228350 Eh
Sum of electronic and thermal Free Energies -690.289311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9272 2.3318 -1.0481 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7853 -92.9854 -91.0874 -1.3819 -1.9038 -2.6399

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