GENERAL INFO

Title: 000155735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 5
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: -802.667068865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5145 -0.9441 1.0373 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0832 -84.9956 -97.2881 1.6239 16.7710 0.9492

JOB |

Energies

Energy Value Units
SCF Done: -802.667004365 Eh
Zero-point correction 0.231742 Eh
Thermal correction to Energy 0.249178 Eh
Thermal correction to Enthalpy 0.250122 Eh
Thermal correction to Gibbs Free Energy 0.185004 Eh
Sum of electronic and zero-point Energies -802.435263 Eh
Sum of electronic and thermal Energies -802.417826 Eh
Sum of electronic and thermal Enthalpies -802.416882 Eh
Sum of electronic and thermal Free Energies -802.482000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5802 -0.6371 0.9821 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9205 -87.3126 -94.5447 -6.9276 14.6401 5.5257

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