GENERAL INFO

Title: 000093983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64780
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: -737.591772393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0827 -0.8464 2.4395 2.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4456 -109.0613 -115.3743 -2.0684 11.2830 2.3412

JOB |

Energies

Energy Value Units
SCF Done: -737.591828555 Eh
Zero-point correction 0.388552 Eh
Thermal correction to Energy 0.406498 Eh
Thermal correction to Enthalpy 0.407442 Eh
Thermal correction to Gibbs Free Energy 0.344447 Eh
Sum of electronic and zero-point Energies -737.203277 Eh
Sum of electronic and thermal Energies -737.185331 Eh
Sum of electronic and thermal Enthalpies -737.184387 Eh
Sum of electronic and thermal Free Energies -737.247382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 0.9309 -2.4088 2.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4262 -109.1679 -115.2974 2.4979 -11.2833 2.4502

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