GENERAL INFO

Title: 000292628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O
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: -742.403011474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0185 -2.7617 0.1049 2.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7177 -122.3480 -113.7371 3.5259 -0.0500 0.1854

JOB |

Energies

Energy Value Units
SCF Done: -742.403013442 Eh
Zero-point correction 0.473396 Eh
Thermal correction to Energy 0.497866 Eh
Thermal correction to Enthalpy 0.498810 Eh
Thermal correction to Gibbs Free Energy 0.415066 Eh
Sum of electronic and zero-point Energies -741.929618 Eh
Sum of electronic and thermal Energies -741.905148 Eh
Sum of electronic and thermal Enthalpies -741.904204 Eh
Sum of electronic and thermal Free Energies -741.987947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -2.7625 0.0830 2.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7146 -122.4297 -113.7343 3.5674 -0.0229 0.1112

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