GENERAL INFO

Title: 000227207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143380
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: -891.498923751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0358 2.6073 -2.9246 4.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1637 -113.1194 -131.3634 6.1626 -4.8073 3.2468

JOB |

Energies

Energy Value Units
SCF Done: -891.498864687 Eh
Zero-point correction 0.462651 Eh
Thermal correction to Energy 0.486957 Eh
Thermal correction to Enthalpy 0.487902 Eh
Thermal correction to Gibbs Free Energy 0.403424 Eh
Sum of electronic and zero-point Energies -891.036214 Eh
Sum of electronic and thermal Energies -891.011907 Eh
Sum of electronic and thermal Enthalpies -891.010963 Eh
Sum of electronic and thermal Free Energies -891.095441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8039 2.7915 -2.8260 4.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2193 -114.4317 -131.2438 7.3994 -4.4361 4.4303

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