GENERAL INFO

Title: 000099525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63425
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: -726.322527448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5701 -0.8859 0.2524 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1052 -81.0589 -88.3716 7.1263 -4.4725 1.7475

JOB |

Energies

Energy Value Units
SCF Done: -726.322521784 Eh
Zero-point correction 0.207363 Eh
Thermal correction to Energy 0.222651 Eh
Thermal correction to Enthalpy 0.223595 Eh
Thermal correction to Gibbs Free Energy 0.164103 Eh
Sum of electronic and zero-point Energies -726.115158 Eh
Sum of electronic and thermal Energies -726.099871 Eh
Sum of electronic and thermal Enthalpies -726.098927 Eh
Sum of electronic and thermal Free Energies -726.158419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5269 1.0235 -0.1460 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5421 -81.8553 -87.9955 -7.2415 4.3692 2.0043

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