GENERAL INFO

Title: 000052856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.386015780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2981 2.1015 -1.8558 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3910 -82.0648 -83.5646 -9.9088 7.7882 3.1965

JOB |

Energies

Energy Value Units
SCF Done: -652.385965507 Eh
Zero-point correction 0.228817 Eh
Thermal correction to Energy 0.241065 Eh
Thermal correction to Enthalpy 0.242009 Eh
Thermal correction to Gibbs Free Energy 0.189600 Eh
Sum of electronic and zero-point Energies -652.157148 Eh
Sum of electronic and thermal Energies -652.144901 Eh
Sum of electronic and thermal Enthalpies -652.143957 Eh
Sum of electronic and thermal Free Energies -652.196366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2826 0.0273 -2.8052 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1067 -79.8078 -85.6972 -0.3081 12.1089 -0.0858

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