GENERAL INFO

Title: 000232210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139361
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: -690.398792251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 -1.9598 0.5835 2.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2353 -82.0352 -88.3134 -3.9325 -2.6882 -0.1268

JOB |

Energies

Energy Value Units
SCF Done: -690.398779674 Eh
Zero-point correction 0.231874 Eh
Thermal correction to Energy 0.246718 Eh
Thermal correction to Enthalpy 0.247662 Eh
Thermal correction to Gibbs Free Energy 0.188962 Eh
Sum of electronic and zero-point Energies -690.166905 Eh
Sum of electronic and thermal Energies -690.152061 Eh
Sum of electronic and thermal Enthalpies -690.151117 Eh
Sum of electronic and thermal Free Energies -690.209818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6149 -1.8871 0.5960 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1330 -83.0821 -88.5300 -3.5803 -2.6486 -0.4058

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