GENERAL INFO

Title: 000294672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30O5
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: -1040.57204653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2875 -0.3435 2.4867 3.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1227 -123.2249 -129.6446 1.8442 -2.8903 0.9880

JOB |

Energies

Energy Value Units
SCF Done: -1040.57195692 Eh
Zero-point correction 0.446268 Eh
Thermal correction to Energy 0.471996 Eh
Thermal correction to Enthalpy 0.472941 Eh
Thermal correction to Gibbs Free Energy 0.390283 Eh
Sum of electronic and zero-point Energies -1040.125688 Eh
Sum of electronic and thermal Energies -1040.099961 Eh
Sum of electronic and thermal Enthalpies -1040.099016 Eh
Sum of electronic and thermal Free Energies -1040.181674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9706 0.3054 -2.7490 3.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4025 -123.5042 -130.3015 -1.9800 2.9426 0.7433

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