GENERAL INFO

Title: 000278212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.225173128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9232 -1.3429 -1.2643 5.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6744 -105.0842 -110.8157 6.3631 13.1653 -5.0130

JOB |

Energies

Energy Value Units
SCF Done: -845.225143666 Eh
Zero-point correction 0.316967 Eh
Thermal correction to Energy 0.333895 Eh
Thermal correction to Enthalpy 0.334839 Eh
Thermal correction to Gibbs Free Energy 0.274281 Eh
Sum of electronic and zero-point Energies -844.908177 Eh
Sum of electronic and thermal Energies -844.891249 Eh
Sum of electronic and thermal Enthalpies -844.890305 Eh
Sum of electronic and thermal Free Energies -844.950863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9007 1.5427 -1.1163 5.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8898 -106.2324 -109.8481 7.7455 -12.5934 5.6496

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