GENERAL INFO

Title: 000229850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141295
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: -842.891171666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2068 3.4028 0.6925 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8172 -105.7844 -106.0534 6.8263 0.2625 -0.5752

JOB |

Energies

Energy Value Units
SCF Done: -842.891204021 Eh
Zero-point correction 0.272758 Eh
Thermal correction to Energy 0.287966 Eh
Thermal correction to Enthalpy 0.288910 Eh
Thermal correction to Gibbs Free Energy 0.229372 Eh
Sum of electronic and zero-point Energies -842.618446 Eh
Sum of electronic and thermal Energies -842.603238 Eh
Sum of electronic and thermal Enthalpies -842.602294 Eh
Sum of electronic and thermal Free Energies -842.661832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3748 3.4485 -0.2659 3.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4658 -105.5751 -105.9239 -6.7890 -0.5679 0.8244

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