GENERAL INFO

Title: 000122549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 1
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: -737.617656578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 3.1572 1.0694 3.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0582 -120.9033 -111.5144 -3.5453 -1.7912 -4.1329

JOB |

Energies

Energy Value Units
SCF Done: -737.617590287 Eh
Zero-point correction 0.388976 Eh
Thermal correction to Energy 0.406698 Eh
Thermal correction to Enthalpy 0.407642 Eh
Thermal correction to Gibbs Free Energy 0.346180 Eh
Sum of electronic and zero-point Energies -737.228615 Eh
Sum of electronic and thermal Energies -737.210892 Eh
Sum of electronic and thermal Enthalpies -737.209948 Eh
Sum of electronic and thermal Free Energies -737.271410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1435 3.2010 -0.9396 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1818 -121.4588 -110.5110 3.4440 -2.2783 2.9853

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