GENERAL INFO

Title: 000279475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.251191097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -1.2093 -1.2267 1.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2183 -97.0094 -113.2839 -10.1524 14.8999 3.2965

JOB |

Energies

Energy Value Units
SCF Done: -807.251206419 Eh
Zero-point correction 0.309376 Eh
Thermal correction to Energy 0.327593 Eh
Thermal correction to Enthalpy 0.328537 Eh
Thermal correction to Gibbs Free Energy 0.261797 Eh
Sum of electronic and zero-point Energies -806.941831 Eh
Sum of electronic and thermal Energies -806.923613 Eh
Sum of electronic and thermal Enthalpies -806.922669 Eh
Sum of electronic and thermal Free Energies -806.989409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0792 0.9993 -1.4011 1.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8269 -97.1764 -112.4254 -12.3610 -12.9376 -5.3604

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