GENERAL INFO

Title: 000281501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O7
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: -1109.96296969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 -0.2398 1.0159 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4889 -116.7579 -144.7353 -9.0818 3.3673 -8.9155

JOB |

Energies

Energy Value Units
SCF Done: -1109.96293150 Eh
Zero-point correction 0.351394 Eh
Thermal correction to Energy 0.377383 Eh
Thermal correction to Enthalpy 0.378328 Eh
Thermal correction to Gibbs Free Energy 0.289791 Eh
Sum of electronic and zero-point Energies -1109.611538 Eh
Sum of electronic and thermal Energies -1109.585548 Eh
Sum of electronic and thermal Enthalpies -1109.584604 Eh
Sum of electronic and thermal Free Energies -1109.673141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2563 0.4091 -0.9641 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1003 -114.9489 -146.9532 9.3193 -1.6534 -3.8179

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