GENERAL INFO

Title: 000267790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164909
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: -840.674202014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 1.1584 -2.7939 3.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9943 -89.2901 -101.1756 10.1293 -9.1989 9.1915

JOB |

Energies

Energy Value Units
SCF Done: -840.674191720 Eh
Zero-point correction 0.238975 Eh
Thermal correction to Energy 0.256613 Eh
Thermal correction to Enthalpy 0.257557 Eh
Thermal correction to Gibbs Free Energy 0.191648 Eh
Sum of electronic and zero-point Energies -840.435217 Eh
Sum of electronic and thermal Energies -840.417579 Eh
Sum of electronic and thermal Enthalpies -840.416635 Eh
Sum of electronic and thermal Free Energies -840.482543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5439 -0.0884 3.0181 3.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8830 -83.7816 -105.2034 -5.5278 -12.6823 -1.6854

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