GENERAL INFO

Title: 000272773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170994
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: -807.247688411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4428 0.2781 -1.7454 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7618 -98.5275 -103.1939 -0.4655 -2.6239 -2.8155

JOB |

Energies

Energy Value Units
SCF Done: -807.247757331 Eh
Zero-point correction 0.308666 Eh
Thermal correction to Energy 0.327501 Eh
Thermal correction to Enthalpy 0.328446 Eh
Thermal correction to Gibbs Free Energy 0.261005 Eh
Sum of electronic and zero-point Energies -806.939091 Eh
Sum of electronic and thermal Energies -806.920256 Eh
Sum of electronic and thermal Enthalpies -806.919312 Eh
Sum of electronic and thermal Free Energies -806.986753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4496 0.0902 -1.7596 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9505 -98.6703 -103.2677 1.5185 2.1309 3.4534

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