GENERAL INFO

Title: 000240546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O4
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: -966.652741751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7290 -0.6877 -1.8377 2.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1159 -127.5293 -133.9579 11.8763 5.4770 -2.4173

JOB |

Energies

Energy Value Units
SCF Done: -966.652712077 Eh
Zero-point correction 0.462856 Eh
Thermal correction to Energy 0.489888 Eh
Thermal correction to Enthalpy 0.490832 Eh
Thermal correction to Gibbs Free Energy 0.403109 Eh
Sum of electronic and zero-point Energies -966.189856 Eh
Sum of electronic and thermal Energies -966.162825 Eh
Sum of electronic and thermal Enthalpies -966.161880 Eh
Sum of electronic and thermal Free Energies -966.249603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0229 -0.3968 1.7832 2.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0160 -117.1681 -133.9273 -11.2233 5.9080 0.1456

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