GENERAL INFO

Title: 000299689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.548530923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3091 1.1854 -0.0632 1.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0809 -86.5070 -95.0844 4.7840 -7.3635 0.2879

JOB |

Energies

Energy Value Units
SCF Done: -727.548530263 Eh
Zero-point correction 0.232862 Eh
Thermal correction to Energy 0.246898 Eh
Thermal correction to Enthalpy 0.247842 Eh
Thermal correction to Gibbs Free Energy 0.189417 Eh
Sum of electronic and zero-point Energies -727.315668 Eh
Sum of electronic and thermal Energies -727.301632 Eh
Sum of electronic and thermal Enthalpies -727.300688 Eh
Sum of electronic and thermal Free Energies -727.359113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 1.2043 0.0846 1.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0521 -87.0030 -95.4337 -4.0163 -7.0276 -0.8684

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