GENERAL INFO

Title: 000007136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.421827991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6365 0.9901 -2.5581 2.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5726 -85.9483 -90.4489 6.4223 -6.5626 -0.1669

JOB |

Energies

Energy Value Units
SCF Done: -690.421840527 Eh
Zero-point correction 0.229337 Eh
Thermal correction to Energy 0.245537 Eh
Thermal correction to Enthalpy 0.246481 Eh
Thermal correction to Gibbs Free Energy 0.183111 Eh
Sum of electronic and zero-point Energies -690.192503 Eh
Sum of electronic and thermal Energies -690.176303 Eh
Sum of electronic and thermal Enthalpies -690.175359 Eh
Sum of electronic and thermal Free Energies -690.238729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6741 1.3589 -2.3719 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5328 -85.9378 -90.7039 7.3993 -5.1637 0.7252

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