GENERAL INFO

Title: 000091945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58734
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: -428.370971812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 -1.1238 1.2363 1.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6057 -65.1080 -63.7220 -3.2852 4.8293 2.5394

JOB |

Energies

Energy Value Units
SCF Done: -428.370977521 Eh
Zero-point correction 0.248610 Eh
Thermal correction to Energy 0.262155 Eh
Thermal correction to Enthalpy 0.263099 Eh
Thermal correction to Gibbs Free Energy 0.207729 Eh
Sum of electronic and zero-point Energies -428.122368 Eh
Sum of electronic and thermal Energies -428.108822 Eh
Sum of electronic and thermal Enthalpies -428.107878 Eh
Sum of electronic and thermal Free Energies -428.163248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9188 -1.2549 -1.1375 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2507 -65.6883 -63.3566 3.5824 4.4090 -2.5137

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