GENERAL INFO

Title: 000253182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O5
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: -959.710411168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5159 -0.1179 -0.4097 4.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5563 -100.0244 -124.6623 0.6187 9.7218 -4.4983

JOB |

Energies

Energy Value Units
SCF Done: -959.710327230 Eh
Zero-point correction 0.344763 Eh
Thermal correction to Energy 0.367420 Eh
Thermal correction to Enthalpy 0.368364 Eh
Thermal correction to Gibbs Free Energy 0.290768 Eh
Sum of electronic and zero-point Energies -959.365565 Eh
Sum of electronic and thermal Energies -959.342907 Eh
Sum of electronic and thermal Enthalpies -959.341963 Eh
Sum of electronic and thermal Free Energies -959.419559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2212 1.6415 -0.2503 4.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9500 -103.2831 -124.4897 -8.1359 -11.7282 2.4886

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