GENERAL INFO

Title: 000164905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1006.59099886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4462 -0.4870 1.6350 1.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1098 -149.6647 -139.8981 3.8031 -7.1881 -0.7634

JOB |

Energies

Energy Value Units
SCF Done: -1006.59092549 Eh
Zero-point correction 0.484112 Eh
Thermal correction to Energy 0.510899 Eh
Thermal correction to Enthalpy 0.511843 Eh
Thermal correction to Gibbs Free Energy 0.424908 Eh
Sum of electronic and zero-point Energies -1006.106814 Eh
Sum of electronic and thermal Energies -1006.080027 Eh
Sum of electronic and thermal Enthalpies -1006.079082 Eh
Sum of electronic and thermal Free Energies -1006.166017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3572 1.4224 0.9788 1.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2451 -145.6580 -144.6001 6.7664 3.2544 4.6821

Report data Creative Commons License
This HTML file Creative Commons License