GENERAL INFO

Title: 000233930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.853162038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6318 -0.6303 -0.3916 1.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0675 -104.2002 -118.3750 1.0068 -10.3287 -6.1387

JOB |

Energies

Energy Value Units
SCF Done: -842.853218044 Eh
Zero-point correction 0.272270 Eh
Thermal correction to Energy 0.288491 Eh
Thermal correction to Enthalpy 0.289435 Eh
Thermal correction to Gibbs Free Energy 0.227628 Eh
Sum of electronic and zero-point Energies -842.580948 Eh
Sum of electronic and thermal Energies -842.564727 Eh
Sum of electronic and thermal Enthalpies -842.563783 Eh
Sum of electronic and thermal Free Energies -842.625590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 -0.4254 0.4131 1.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5540 -103.4393 -118.8699 -0.5318 -11.1224 3.7206

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