GENERAL INFO

Title: 000011966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6775
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: -652.349717911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 2.9651 -0.5245 3.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4281 -85.3360 -83.4599 -2.0285 0.5601 2.7022

JOB |

Energies

Energy Value Units
SCF Done: -652.349731626 Eh
Zero-point correction 0.224443 Eh
Thermal correction to Energy 0.239087 Eh
Thermal correction to Enthalpy 0.240031 Eh
Thermal correction to Gibbs Free Energy 0.181933 Eh
Sum of electronic and zero-point Energies -652.125288 Eh
Sum of electronic and thermal Energies -652.110645 Eh
Sum of electronic and thermal Enthalpies -652.109701 Eh
Sum of electronic and thermal Free Energies -652.167798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 2.2941 1.9485 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2272 -82.8427 -86.4444 0.7748 1.5322 -2.3794

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