GENERAL INFO

Title: 000206309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.827073118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5648 2.7343 -1.0971 3.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6190 -101.3040 -101.2994 15.5245 -6.0144 -1.6479

JOB |

Energies

Energy Value Units
SCF Done: -804.827056583 Eh
Zero-point correction 0.265636 Eh
Thermal correction to Energy 0.282402 Eh
Thermal correction to Enthalpy 0.283347 Eh
Thermal correction to Gibbs Free Energy 0.221582 Eh
Sum of electronic and zero-point Energies -804.561421 Eh
Sum of electronic and thermal Energies -804.544654 Eh
Sum of electronic and thermal Enthalpies -804.543710 Eh
Sum of electronic and thermal Free Energies -804.605475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4995 -2.7363 -1.2345 3.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0303 -101.9462 -101.3751 15.1114 6.4787 1.3006

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