GENERAL INFO

Title: 000107571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.098415225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6314 1.1865 -0.2124 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7609 -106.4794 -109.6711 -19.6781 3.6805 -0.9037

JOB |

Energies

Energy Value Units
SCF Done: -844.098358590 Eh
Zero-point correction 0.291584 Eh
Thermal correction to Energy 0.310106 Eh
Thermal correction to Enthalpy 0.311051 Eh
Thermal correction to Gibbs Free Energy 0.243204 Eh
Sum of electronic and zero-point Energies -843.806775 Eh
Sum of electronic and thermal Energies -843.788252 Eh
Sum of electronic and thermal Enthalpies -843.787308 Eh
Sum of electronic and thermal Free Energies -843.855154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6256 1.2132 0.0131 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6306 -105.9310 -109.8831 20.3545 0.0616 0.0881

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