GENERAL INFO

Title: 000006612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 1
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: -698.310619028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1997 -0.2115 -2.7085 3.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2614 -102.2795 -108.7338 1.1031 8.3634 1.6525

JOB |

Energies

Energy Value Units
SCF Done: -698.310595818 Eh
Zero-point correction 0.354576 Eh
Thermal correction to Energy 0.374210 Eh
Thermal correction to Enthalpy 0.375155 Eh
Thermal correction to Gibbs Free Energy 0.304972 Eh
Sum of electronic and zero-point Energies -697.956020 Eh
Sum of electronic and thermal Energies -697.936385 Eh
Sum of electronic and thermal Enthalpies -697.935441 Eh
Sum of electronic and thermal Free Energies -698.005624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2077 0.5312 -2.6590 3.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3661 -102.0802 -108.9856 1.8354 -8.3889 -0.9015

Report data Creative Commons License
This HTML file Creative Commons License