GENERAL INFO

Title: 000295625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186919
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: -842.918705421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5461 -2.8550 -3.1527 5.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2749 -95.3633 -104.2969 6.1185 5.3949 4.8674

JOB |

Energies

Energy Value Units
SCF Done: -842.918730359 Eh
Zero-point correction 0.271322 Eh
Thermal correction to Energy 0.288512 Eh
Thermal correction to Enthalpy 0.289456 Eh
Thermal correction to Gibbs Free Energy 0.225786 Eh
Sum of electronic and zero-point Energies -842.647409 Eh
Sum of electronic and thermal Energies -842.630218 Eh
Sum of electronic and thermal Enthalpies -842.629274 Eh
Sum of electronic and thermal Free Energies -842.692945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8900 2.2008 -3.2696 5.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9576 -95.0700 -103.7089 2.5362 -4.7055 -5.9158

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