GENERAL INFO

Title: 000158338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.880785752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0486 -1.6139 -1.6132 5.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2120 -104.1665 -105.3494 16.3728 -3.0133 2.4516

JOB |

Energies

Energy Value Units
SCF Done: -842.880801703 Eh
Zero-point correction 0.272145 Eh
Thermal correction to Energy 0.288230 Eh
Thermal correction to Enthalpy 0.289174 Eh
Thermal correction to Gibbs Free Energy 0.229081 Eh
Sum of electronic and zero-point Energies -842.608657 Eh
Sum of electronic and thermal Energies -842.592571 Eh
Sum of electronic and thermal Enthalpies -842.591627 Eh
Sum of electronic and thermal Free Energies -842.651721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0342 1.6473 -1.6245 5.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9000 -104.1936 -105.5706 16.2558 3.8196 -2.6206

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