GENERAL INFO

Title: 000237704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144296
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: -652.409753857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2993 0.8799 -1.1334 1.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6104 -81.9712 -83.3977 7.3515 -0.8741 -2.8938

JOB |

Energies

Energy Value Units
SCF Done: -652.409828331 Eh
Zero-point correction 0.227907 Eh
Thermal correction to Energy 0.241748 Eh
Thermal correction to Enthalpy 0.242692 Eh
Thermal correction to Gibbs Free Energy 0.187268 Eh
Sum of electronic and zero-point Energies -652.181922 Eh
Sum of electronic and thermal Energies -652.168081 Eh
Sum of electronic and thermal Enthalpies -652.167136 Eh
Sum of electronic and thermal Free Energies -652.222561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2589 0.7839 -1.2448 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7459 -82.9460 -82.6140 7.0299 -1.3944 -2.9075

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