GENERAL INFO

Title: 000144261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77349
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: -735.438561429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5053 -0.1400 2.2602 2.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9287 -106.0073 -105.6624 -3.8818 -9.7590 -4.0726

JOB |

Energies

Energy Value Units
SCF Done: -735.438631302 Eh
Zero-point correction 0.356447 Eh
Thermal correction to Energy 0.375346 Eh
Thermal correction to Enthalpy 0.376290 Eh
Thermal correction to Gibbs Free Energy 0.306841 Eh
Sum of electronic and zero-point Energies -735.082184 Eh
Sum of electronic and thermal Energies -735.063285 Eh
Sum of electronic and thermal Enthalpies -735.062341 Eh
Sum of electronic and thermal Free Energies -735.131791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 -1.6157 -1.5862 2.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1277 -101.8578 -109.5711 -3.9243 -10.1238 0.7140

Report data Creative Commons License
This HTML file Creative Commons License