GENERAL INFO

Title: 000227206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143381
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: -891.498909496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9176 0.7289 3.0793 3.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7226 -123.4630 -130.4171 -8.6997 3.6789 -1.6126

JOB |

Energies

Energy Value Units
SCF Done: -891.498909871 Eh
Zero-point correction 0.462946 Eh
Thermal correction to Energy 0.487077 Eh
Thermal correction to Enthalpy 0.488021 Eh
Thermal correction to Gibbs Free Energy 0.404991 Eh
Sum of electronic and zero-point Energies -891.035964 Eh
Sum of electronic and thermal Energies -891.011833 Eh
Sum of electronic and thermal Enthalpies -891.010889 Eh
Sum of electronic and thermal Free Energies -891.093919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 -0.7991 3.0687 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2822 -123.1366 -130.3466 -8.3556 -3.9811 1.9239

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