GENERAL INFO

Title: 000128514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -652.358230648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3730 -2.2543 -0.6121 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9932 -75.2877 -87.0665 4.1752 2.3970 -4.2834

JOB |

Energies

Energy Value Units
SCF Done: -652.358253669 Eh
Zero-point correction 0.228852 Eh
Thermal correction to Energy 0.241719 Eh
Thermal correction to Enthalpy 0.242663 Eh
Thermal correction to Gibbs Free Energy 0.187798 Eh
Sum of electronic and zero-point Energies -652.129402 Eh
Sum of electronic and thermal Energies -652.116535 Eh
Sum of electronic and thermal Enthalpies -652.115590 Eh
Sum of electronic and thermal Free Energies -652.170455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3300 -1.9844 -1.3115 3.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9341 -73.8109 -88.5323 3.0077 3.2654 0.3200

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