GENERAL INFO

Title: 000074728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41906
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: -690.449736651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0721 0.3575 0.0075 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3319 -88.7350 -91.9039 -15.0736 -0.6411 0.0730

JOB |

Energies

Energy Value Units
SCF Done: -690.449747497 Eh
Zero-point correction 0.232110 Eh
Thermal correction to Energy 0.247436 Eh
Thermal correction to Enthalpy 0.248380 Eh
Thermal correction to Gibbs Free Energy 0.188039 Eh
Sum of electronic and zero-point Energies -690.217637 Eh
Sum of electronic and thermal Energies -690.202312 Eh
Sum of electronic and thermal Enthalpies -690.201367 Eh
Sum of electronic and thermal Free Energies -690.261709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0656 -0.4105 0.0065 3.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2841 -89.2623 -91.9062 14.5979 -0.0142 0.0066

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