GENERAL INFO

Title: 000081113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50204
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: -652.414131313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9360 -0.0003 0.3248 0.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3819 -74.8837 -91.6718 -0.0071 -0.1502 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -652.414138730 Eh
Zero-point correction 0.225176 Eh
Thermal correction to Energy 0.238729 Eh
Thermal correction to Enthalpy 0.239674 Eh
Thermal correction to Gibbs Free Energy 0.184713 Eh
Sum of electronic and zero-point Energies -652.188962 Eh
Sum of electronic and thermal Energies -652.175409 Eh
Sum of electronic and thermal Enthalpies -652.174465 Eh
Sum of electronic and thermal Free Energies -652.229426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9424 0.0002 0.3062 0.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7236 -74.8836 -91.7104 -0.0012 0.5760 -0.0115

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