GENERAL INFO

Title: 000112165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.566826997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 0.6821 -1.3398 1.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1881 -116.8023 -126.7224 4.2821 -7.9063 1.1883

JOB |

Energies

Energy Value Units
SCF Done: -817.566821242 Eh
Zero-point correction 0.477923 Eh
Thermal correction to Energy 0.502520 Eh
Thermal correction to Enthalpy 0.503464 Eh
Thermal correction to Gibbs Free Energy 0.419134 Eh
Sum of electronic and zero-point Energies -817.088898 Eh
Sum of electronic and thermal Energies -817.064301 Eh
Sum of electronic and thermal Enthalpies -817.063357 Eh
Sum of electronic and thermal Free Energies -817.147687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2153 -0.5285 -1.4087 1.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1344 -116.6667 -126.9920 3.4235 8.4484 -0.0900

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