GENERAL INFO

Title: 000042675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 4
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: -966.615931149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4309 -2.1588 1.9192 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7858 -141.6102 -130.3563 19.2936 -2.9852 2.6446

JOB |

Energies

Energy Value Units
SCF Done: -966.615771496 Eh
Zero-point correction 0.464590 Eh
Thermal correction to Energy 0.488474 Eh
Thermal correction to Enthalpy 0.489419 Eh
Thermal correction to Gibbs Free Energy 0.410175 Eh
Sum of electronic and zero-point Energies -966.151182 Eh
Sum of electronic and thermal Energies -966.127297 Eh
Sum of electronic and thermal Enthalpies -966.126353 Eh
Sum of electronic and thermal Free Energies -966.205596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 2.6931 1.0472 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3728 -142.8312 -130.2584 18.5851 -3.6794 2.0403

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