GENERAL INFO

Title: 000284614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179807
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: -959.698009348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 2.1852 4.4756 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6342 -116.3197 -126.2576 -2.2131 -7.9875 0.2553

JOB |

Energies

Energy Value Units
SCF Done: -959.697969100 Eh
Zero-point correction 0.345640 Eh
Thermal correction to Energy 0.367161 Eh
Thermal correction to Enthalpy 0.368106 Eh
Thermal correction to Gibbs Free Energy 0.295807 Eh
Sum of electronic and zero-point Energies -959.352330 Eh
Sum of electronic and thermal Energies -959.330808 Eh
Sum of electronic and thermal Enthalpies -959.329864 Eh
Sum of electronic and thermal Free Energies -959.402162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3906 1.9526 4.5091 5.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5011 -114.8756 -127.0406 -4.5076 -6.8884 1.5337

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