GENERAL INFO

Title: 000221764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130521
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: -727.574894424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 -4.8956 0.1148 4.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9515 -91.5986 -90.0347 -1.1751 1.1185 -0.1195

JOB |

Energies

Energy Value Units
SCF Done: -727.574889420 Eh
Zero-point correction 0.230933 Eh
Thermal correction to Energy 0.246274 Eh
Thermal correction to Enthalpy 0.247218 Eh
Thermal correction to Gibbs Free Energy 0.187310 Eh
Sum of electronic and zero-point Energies -727.343956 Eh
Sum of electronic and thermal Energies -727.328615 Eh
Sum of electronic and thermal Enthalpies -727.327671 Eh
Sum of electronic and thermal Free Energies -727.387579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2851 -4.8991 -0.0080 4.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9093 -91.8958 -90.0878 1.5154 -0.0005 -0.0179

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