GENERAL INFO

Title: 000242031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146463
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: -652.416875188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9732 0.7821 2.6661 2.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6240 -79.6708 -81.9403 -3.8067 6.3528 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -652.416866270 Eh
Zero-point correction 0.227217 Eh
Thermal correction to Energy 0.241449 Eh
Thermal correction to Enthalpy 0.242393 Eh
Thermal correction to Gibbs Free Energy 0.185057 Eh
Sum of electronic and zero-point Energies -652.189649 Eh
Sum of electronic and thermal Energies -652.175417 Eh
Sum of electronic and thermal Enthalpies -652.174473 Eh
Sum of electronic and thermal Free Energies -652.231809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0026 1.2626 -2.4630 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7368 -80.8467 -81.1256 2.6829 6.5975 1.6745

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