GENERAL INFO

Title: 000242380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.504262933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6141 -0.5975 0.3693 0.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9140 -108.7502 -114.3395 -1.6819 -1.0442 -4.7484

JOB |

Energies

Energy Value Units
SCF Done: -773.504209458 Eh
Zero-point correction 0.363182 Eh
Thermal correction to Energy 0.382433 Eh
Thermal correction to Enthalpy 0.383377 Eh
Thermal correction to Gibbs Free Energy 0.312590 Eh
Sum of electronic and zero-point Energies -773.141027 Eh
Sum of electronic and thermal Energies -773.121777 Eh
Sum of electronic and thermal Enthalpies -773.120833 Eh
Sum of electronic and thermal Free Energies -773.191620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5792 0.6291 0.3723 0.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8403 -108.4659 -114.3700 -2.3113 1.0887 4.7173

Report data Creative Commons License
This HTML file Creative Commons License