GENERAL INFO

Title: 000245392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O5
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: -882.402553674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5076 -0.8980 -0.7562 1.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7869 -101.6874 -102.9552 -5.3680 -3.0045 -1.4336

JOB |

Energies

Energy Value Units
SCF Done: -882.402549387 Eh
Zero-point correction 0.315447 Eh
Thermal correction to Energy 0.334086 Eh
Thermal correction to Enthalpy 0.335030 Eh
Thermal correction to Gibbs Free Energy 0.266316 Eh
Sum of electronic and zero-point Energies -882.087102 Eh
Sum of electronic and thermal Energies -882.068464 Eh
Sum of electronic and thermal Enthalpies -882.067520 Eh
Sum of electronic and thermal Free Energies -882.136234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7392 0.1430 -0.7772 1.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4485 -103.9389 -105.7200 -3.8666 -4.1773 -3.0503

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