GENERAL INFO

Title: 000051145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: -818.722533459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1331 2.7284 -1.7077 3.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0063 -146.5078 -123.6568 0.6856 1.3912 7.9628

JOB |

Energies

Energy Value Units
SCF Done: -818.722472478 Eh
Zero-point correction 0.500793 Eh
Thermal correction to Energy 0.526639 Eh
Thermal correction to Enthalpy 0.527583 Eh
Thermal correction to Gibbs Free Energy 0.439008 Eh
Sum of electronic and zero-point Energies -818.221680 Eh
Sum of electronic and thermal Energies -818.195834 Eh
Sum of electronic and thermal Enthalpies -818.194890 Eh
Sum of electronic and thermal Free Energies -818.283464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2802 -2.7374 1.6750 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1046 -146.6573 -123.5127 -2.0968 -0.9613 7.7742

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