GENERAL INFO

Title: 000084430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 3
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: -891.498658403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9430 -1.5314 1.1242 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6797 -127.9024 -125.9735 8.2164 -12.6516 9.6903

JOB |

Energies

Energy Value Units
SCF Done: -891.498594642 Eh
Zero-point correction 0.458410 Eh
Thermal correction to Energy 0.483832 Eh
Thermal correction to Enthalpy 0.484776 Eh
Thermal correction to Gibbs Free Energy 0.397621 Eh
Sum of electronic and zero-point Energies -891.040184 Eh
Sum of electronic and thermal Energies -891.014763 Eh
Sum of electronic and thermal Enthalpies -891.013819 Eh
Sum of electronic and thermal Free Energies -891.100974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9515 1.2358 -1.4372 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3590 -126.8858 -127.1304 13.5167 -7.4140 9.9531

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