GENERAL INFO

Title: 000023583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15972
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: -652.439051715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5527 3.1467 0.0235 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7364 -77.5273 -85.3947 -2.2959 1.1421 0.3373

JOB |

Energies

Energy Value Units
SCF Done: -652.439091387 Eh
Zero-point correction 0.227048 Eh
Thermal correction to Energy 0.241520 Eh
Thermal correction to Enthalpy 0.242464 Eh
Thermal correction to Gibbs Free Energy 0.185775 Eh
Sum of electronic and zero-point Energies -652.212043 Eh
Sum of electronic and thermal Energies -652.197572 Eh
Sum of electronic and thermal Enthalpies -652.196628 Eh
Sum of electronic and thermal Free Energies -652.253316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5198 3.1679 -0.1861 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9625 -77.7004 -85.2349 2.4730 1.4536 -0.3266

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