GENERAL INFO

Title: 000141832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73064
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: -652.403491721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6694 0.3261 0.6285 2.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8730 -71.4435 -85.9811 3.0712 -13.2439 -0.8302

JOB |

Energies

Energy Value Units
SCF Done: -652.403513532 Eh
Zero-point correction 0.226474 Eh
Thermal correction to Energy 0.241191 Eh
Thermal correction to Enthalpy 0.242135 Eh
Thermal correction to Gibbs Free Energy 0.181173 Eh
Sum of electronic and zero-point Energies -652.177040 Eh
Sum of electronic and thermal Energies -652.162322 Eh
Sum of electronic and thermal Enthalpies -652.161378 Eh
Sum of electronic and thermal Free Energies -652.222340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6404 0.3717 -0.7189 2.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0525 -71.3054 -86.7804 -3.0506 -12.8645 0.6876

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