GENERAL INFO

Title: 000287291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.334175817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5111 -1.7998 2.9539 3.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1658 -105.8917 -125.6225 2.7424 -5.1076 -1.3713

JOB |

Energies

Energy Value Units
SCF Done: -883.334098322 Eh
Zero-point correction 0.316451 Eh
Thermal correction to Energy 0.337217 Eh
Thermal correction to Enthalpy 0.338161 Eh
Thermal correction to Gibbs Free Energy 0.266832 Eh
Sum of electronic and zero-point Energies -883.017647 Eh
Sum of electronic and thermal Energies -882.996881 Eh
Sum of electronic and thermal Enthalpies -882.995937 Eh
Sum of electronic and thermal Free Energies -883.067267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4135 -2.4645 2.4859 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9264 -125.3932 -106.4052 -4.5817 4.2130 3.6054

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