GENERAL INFO

Title: 000112192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88156
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: -652.423067645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3568 0.9537 -2.6574 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8867 -81.6722 -82.5470 1.9576 -5.6488 1.4400

JOB |

Energies

Energy Value Units
SCF Done: -652.423072917 Eh
Zero-point correction 0.226354 Eh
Thermal correction to Energy 0.240722 Eh
Thermal correction to Enthalpy 0.241666 Eh
Thermal correction to Gibbs Free Energy 0.184442 Eh
Sum of electronic and zero-point Energies -652.196719 Eh
Sum of electronic and thermal Energies -652.182351 Eh
Sum of electronic and thermal Enthalpies -652.181407 Eh
Sum of electronic and thermal Free Energies -652.238631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 0.9614 2.6500 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6577 -81.7208 -82.7406 -2.0700 -5.8627 -1.5349

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