GENERAL INFO

Title: 000292720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.417464105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1335 1.3994 0.9446 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7855 -72.5750 -90.2931 -4.3407 6.8885 -0.7341

JOB |

Energies

Energy Value Units
SCF Done: -652.417462444 Eh
Zero-point correction 0.227137 Eh
Thermal correction to Energy 0.241502 Eh
Thermal correction to Enthalpy 0.242446 Eh
Thermal correction to Gibbs Free Energy 0.182641 Eh
Sum of electronic and zero-point Energies -652.190325 Eh
Sum of electronic and thermal Energies -652.175960 Eh
Sum of electronic and thermal Enthalpies -652.175016 Eh
Sum of electronic and thermal Free Energies -652.234821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 -1.3452 1.0011 1.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4523 -73.4348 -90.2041 -5.1441 -6.8576 -0.1416

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