GENERAL INFO

Title: 000098006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62243
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: -842.892237713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1543 -0.5103 -0.5794 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7202 -104.0892 -108.0006 12.0169 3.7683 -5.2720

JOB |

Energies

Energy Value Units
SCF Done: -842.892254629 Eh
Zero-point correction 0.268668 Eh
Thermal correction to Energy 0.287578 Eh
Thermal correction to Enthalpy 0.288523 Eh
Thermal correction to Gibbs Free Energy 0.218310 Eh
Sum of electronic and zero-point Energies -842.623586 Eh
Sum of electronic and thermal Energies -842.604676 Eh
Sum of electronic and thermal Enthalpies -842.603732 Eh
Sum of electronic and thermal Free Energies -842.673944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1429 0.5335 0.5812 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3813 -104.6400 -108.1666 -11.3655 -3.9607 -5.3897

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