GENERAL INFO

Title: 000233237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135536
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: -652.410669786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4324 -0.6320 0.3849 1.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6798 -80.5007 -83.8794 -2.5214 -6.7329 3.3690

JOB |

Energies

Energy Value Units
SCF Done: -652.410680801 Eh
Zero-point correction 0.226913 Eh
Thermal correction to Energy 0.241249 Eh
Thermal correction to Enthalpy 0.242193 Eh
Thermal correction to Gibbs Free Energy 0.183312 Eh
Sum of electronic and zero-point Energies -652.183767 Eh
Sum of electronic and thermal Energies -652.169432 Eh
Sum of electronic and thermal Enthalpies -652.168488 Eh
Sum of electronic and thermal Free Energies -652.227369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 -0.2051 -0.6816 1.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1806 -78.4591 -85.3265 6.9679 -3.3244 1.5521

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