GENERAL INFO

Title: 000277955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20
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: -658.903730146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1336 -0.0020 0.2677 0.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0961 -99.4253 -98.7008 -1.3724 -2.8253 0.9917

JOB |

Energies

Energy Value Units
SCF Done: -658.903709671 Eh
Zero-point correction 0.315499 Eh
Thermal correction to Energy 0.332472 Eh
Thermal correction to Enthalpy 0.333416 Eh
Thermal correction to Gibbs Free Energy 0.269775 Eh
Sum of electronic and zero-point Energies -658.588211 Eh
Sum of electronic and thermal Energies -658.571238 Eh
Sum of electronic and thermal Enthalpies -658.570294 Eh
Sum of electronic and thermal Free Energies -658.633935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1270 -0.0109 -0.2709 0.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1362 -99.2877 -98.8151 1.4949 -2.7577 -1.1032

Report data Creative Commons License
This HTML file Creative Commons License