GENERAL INFO

Title: 000175156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -739.985581298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1752 -1.0885 2.6829 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5901 -113.2324 -117.1550 -0.6951 7.5389 5.9831

JOB |

Energies

Energy Value Units
SCF Done: -739.985566627 Eh
Zero-point correction 0.432477 Eh
Thermal correction to Energy 0.452904 Eh
Thermal correction to Enthalpy 0.453848 Eh
Thermal correction to Gibbs Free Energy 0.382989 Eh
Sum of electronic and zero-point Energies -739.553090 Eh
Sum of electronic and thermal Energies -739.532662 Eh
Sum of electronic and thermal Enthalpies -739.531718 Eh
Sum of electronic and thermal Free Energies -739.602577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1570 -1.0758 -2.6891 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4943 -113.1440 -117.4517 0.6147 7.6620 -5.7123

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