GENERAL INFO

Title: 000251347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O
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: -738.814138736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8305 2.0997 -0.3551 2.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0544 -121.4654 -107.4991 -10.5161 -0.7605 -1.4841

JOB |

Energies

Energy Value Units
SCF Done: -738.814139118 Eh
Zero-point correction 0.407987 Eh
Thermal correction to Energy 0.429596 Eh
Thermal correction to Enthalpy 0.430540 Eh
Thermal correction to Gibbs Free Energy 0.356027 Eh
Sum of electronic and zero-point Energies -738.406152 Eh
Sum of electronic and thermal Energies -738.384543 Eh
Sum of electronic and thermal Enthalpies -738.383599 Eh
Sum of electronic and thermal Free Energies -738.458112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 -2.0668 -0.2094 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4424 -119.8611 -107.7910 -11.0815 1.5996 2.4627

Report data Creative Commons License
This HTML file Creative Commons License