GENERAL INFO

Title: 000256369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O3
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: -891.504465800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0441 -1.5726 -0.1470 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4021 -129.3284 -126.0078 -4.8369 -1.1357 -12.5505

JOB |

Energies

Energy Value Units
SCF Done: -891.504380909 Eh
Zero-point correction 0.461790 Eh
Thermal correction to Energy 0.486211 Eh
Thermal correction to Enthalpy 0.487155 Eh
Thermal correction to Gibbs Free Energy 0.402520 Eh
Sum of electronic and zero-point Energies -891.042591 Eh
Sum of electronic and thermal Energies -891.018170 Eh
Sum of electronic and thermal Enthalpies -891.017226 Eh
Sum of electronic and thermal Free Energies -891.101861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5031 0.5948 0.2261 2.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4631 -120.5795 -130.0093 4.2985 6.9317 -9.8838

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