GENERAL INFO

Title: 000257961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.207621123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6296 2.2927 -2.2705 3.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0350 -74.6193 -78.2509 3.9760 -1.3109 -4.0603

JOB |

Energies

Energy Value Units
SCF Done: -577.207655645 Eh
Zero-point correction 0.221586 Eh
Thermal correction to Energy 0.235156 Eh
Thermal correction to Enthalpy 0.236100 Eh
Thermal correction to Gibbs Free Energy 0.180073 Eh
Sum of electronic and zero-point Energies -576.986070 Eh
Sum of electronic and thermal Energies -576.972499 Eh
Sum of electronic and thermal Enthalpies -576.971555 Eh
Sum of electronic and thermal Free Energies -577.027582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -3.1120 -0.6011 3.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3469 -71.7920 -80.9003 4.1581 1.2718 0.5478

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