GENERAL INFO

Title: 000239884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153626
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: -652.370052080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5727 -0.4153 0.8740 1.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1480 -77.7546 -88.6893 -5.4217 0.9521 -0.2431

JOB |

Energies

Energy Value Units
SCF Done: -652.369992440 Eh
Zero-point correction 0.228123 Eh
Thermal correction to Energy 0.241541 Eh
Thermal correction to Enthalpy 0.242485 Eh
Thermal correction to Gibbs Free Energy 0.187063 Eh
Sum of electronic and zero-point Energies -652.141869 Eh
Sum of electronic and thermal Energies -652.128451 Eh
Sum of electronic and thermal Enthalpies -652.127507 Eh
Sum of electronic and thermal Free Energies -652.182929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5706 0.2214 0.9430 1.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5542 -79.0895 -87.5923 -3.7016 -2.6374 2.8249

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