GENERAL INFO

Title: 000262816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.444628522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6532 -1.6204 -2.1023 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4925 -104.2425 -103.8055 -5.7615 6.8365 -4.8664

JOB |

Energies

Energy Value Units
SCF Done: -808.444607201 Eh
Zero-point correction 0.329889 Eh
Thermal correction to Energy 0.350015 Eh
Thermal correction to Enthalpy 0.350959 Eh
Thermal correction to Gibbs Free Energy 0.278295 Eh
Sum of electronic and zero-point Energies -808.114718 Eh
Sum of electronic and thermal Energies -808.094592 Eh
Sum of electronic and thermal Enthalpies -808.093648 Eh
Sum of electronic and thermal Free Energies -808.166312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6443 -0.8133 -2.5290 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3339 -99.4194 -109.4256 -8.7658 0.7740 -1.4250

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