GENERAL INFO

Title: 000220095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128396
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: -690.488941563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0793 -1.0999 -1.3741 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6122 -90.8644 -91.0357 -3.1728 -0.1974 2.2462

JOB |

Energies

Energy Value Units
SCF Done: -690.488951260 Eh
Zero-point correction 0.231510 Eh
Thermal correction to Energy 0.246999 Eh
Thermal correction to Enthalpy 0.247944 Eh
Thermal correction to Gibbs Free Energy 0.186278 Eh
Sum of electronic and zero-point Energies -690.257441 Eh
Sum of electronic and thermal Energies -690.241952 Eh
Sum of electronic and thermal Enthalpies -690.241008 Eh
Sum of electronic and thermal Free Energies -690.302673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9056 1.6181 1.0806 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8276 -90.9107 -91.2359 -0.8658 2.0311 2.1321

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