GENERAL INFO

Title: 000292610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.790338504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4896 0.5955 -3.2799 3.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6962 -91.2217 -100.4267 -1.4497 0.8375 -0.0994

JOB |

Energies

Energy Value Units
SCF Done: -840.790341551 Eh
Zero-point correction 0.239934 Eh
Thermal correction to Energy 0.257490 Eh
Thermal correction to Enthalpy 0.258434 Eh
Thermal correction to Gibbs Free Energy 0.191208 Eh
Sum of electronic and zero-point Energies -840.550407 Eh
Sum of electronic and thermal Energies -840.532852 Eh
Sum of electronic and thermal Enthalpies -840.531907 Eh
Sum of electronic and thermal Free Energies -840.599134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 0.0586 3.2699 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0034 -91.7300 -100.3898 0.1924 0.9195 0.0469

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