GENERAL INFO

Title: 000182217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 2
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: -812.762584456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8573 0.1181 1.0997 2.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8289 -112.5190 -113.3335 -1.3386 6.8302 -1.2250

JOB |

Energies

Energy Value Units
SCF Done: -812.762402427 Eh
Zero-point correction 0.391447 Eh
Thermal correction to Energy 0.410116 Eh
Thermal correction to Enthalpy 0.411060 Eh
Thermal correction to Gibbs Free Energy 0.346541 Eh
Sum of electronic and zero-point Energies -812.370955 Eh
Sum of electronic and thermal Energies -812.352287 Eh
Sum of electronic and thermal Enthalpies -812.351342 Eh
Sum of electronic and thermal Free Energies -812.415862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7682 -0.1177 1.2380 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8712 -112.0106 -114.8546 -2.8321 7.2235 -0.7331

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