GENERAL INFO

Title: 000073713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.395720108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 0.0290 2.7269 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2184 -62.6469 -69.3910 -0.0455 0.0841 -0.0589

JOB |

Energies

Energy Value Units
SCF Done: -428.395717049 Eh
Zero-point correction 0.249936 Eh
Thermal correction to Energy 0.263311 Eh
Thermal correction to Enthalpy 0.264255 Eh
Thermal correction to Gibbs Free Energy 0.209386 Eh
Sum of electronic and zero-point Energies -428.145781 Eh
Sum of electronic and thermal Energies -428.132406 Eh
Sum of electronic and thermal Enthalpies -428.131462 Eh
Sum of electronic and thermal Free Energies -428.186331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2572 0.0319 -2.7270 2.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2035 -62.6481 -69.5739 0.0319 0.0120 0.0803

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