GENERAL INFO

Title: 000117163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.968633544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6970 3.6399 -1.8083 4.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7937 -92.5620 -87.7866 10.7936 -6.0678 3.9832

JOB |

Energies

Energy Value Units
SCF Done: -582.968602455 Eh
Zero-point correction 0.314473 Eh
Thermal correction to Energy 0.332626 Eh
Thermal correction to Enthalpy 0.333570 Eh
Thermal correction to Gibbs Free Energy 0.265524 Eh
Sum of electronic and zero-point Energies -582.654130 Eh
Sum of electronic and thermal Energies -582.635977 Eh
Sum of electronic and thermal Enthalpies -582.635032 Eh
Sum of electronic and thermal Free Energies -582.703079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7230 3.6651 1.7454 4.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0128 -92.9258 -87.3542 -11.0498 -5.8901 -3.6704

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