GENERAL INFO

Title: 000231491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O2
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: -812.754223472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4167 -0.5102 0.1357 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6499 -111.8757 -113.0516 -2.8017 -1.2196 1.0261

JOB |

Energies

Energy Value Units
SCF Done: -812.754158572 Eh
Zero-point correction 0.390294 Eh
Thermal correction to Energy 0.410495 Eh
Thermal correction to Enthalpy 0.411439 Eh
Thermal correction to Gibbs Free Energy 0.341875 Eh
Sum of electronic and zero-point Energies -812.363865 Eh
Sum of electronic and thermal Energies -812.343664 Eh
Sum of electronic and thermal Enthalpies -812.342720 Eh
Sum of electronic and thermal Free Energies -812.412283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4193 -0.5112 0.0803 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4164 -112.0374 -112.8839 -2.6347 -1.4152 1.1187

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