GENERAL INFO

Title: 000183257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.460629940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3462 0.0885 1.1956 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0837 -99.2341 -109.0293 -1.7310 -5.5442 1.5230

JOB |

Energies

Energy Value Units
SCF Done: -735.460607225 Eh
Zero-point correction 0.358338 Eh
Thermal correction to Energy 0.376055 Eh
Thermal correction to Enthalpy 0.377000 Eh
Thermal correction to Gibbs Free Energy 0.314815 Eh
Sum of electronic and zero-point Energies -735.102269 Eh
Sum of electronic and thermal Energies -735.084552 Eh
Sum of electronic and thermal Enthalpies -735.083608 Eh
Sum of electronic and thermal Free Energies -735.145792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 -0.1774 -1.2247 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7606 -99.3371 -109.4057 2.2031 5.5026 0.9214

Report data Creative Commons License
This HTML file Creative Commons License