GENERAL INFO

Title: 000170436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.350503350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5131 1.4087 -0.0065 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0998 -80.7176 -91.1089 17.6235 0.5697 0.6279

JOB |

Energies

Energy Value Units
SCF Done: -726.350505303 Eh
Zero-point correction 0.207323 Eh
Thermal correction to Energy 0.222564 Eh
Thermal correction to Enthalpy 0.223508 Eh
Thermal correction to Gibbs Free Energy 0.163719 Eh
Sum of electronic and zero-point Energies -726.143183 Eh
Sum of electronic and thermal Energies -726.127941 Eh
Sum of electronic and thermal Enthalpies -726.126997 Eh
Sum of electronic and thermal Free Energies -726.186787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5026 1.4199 0.0132 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4252 -81.0475 -91.1307 -17.4202 0.0475 -0.0921

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