GENERAL INFO

Title: 000013216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -466.461019492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9184 -0.6473 1.1089 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8089 -69.8629 -65.7396 -2.8983 4.9756 1.0891

JOB |

Energies

Energy Value Units
SCF Done: -466.460998412 Eh
Zero-point correction 0.261955 Eh
Thermal correction to Energy 0.272467 Eh
Thermal correction to Enthalpy 0.273411 Eh
Thermal correction to Gibbs Free Energy 0.226774 Eh
Sum of electronic and zero-point Energies -466.199043 Eh
Sum of electronic and thermal Energies -466.188532 Eh
Sum of electronic and thermal Enthalpies -466.187587 Eh
Sum of electronic and thermal Free Energies -466.234225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9156 0.6249 1.1262 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7309 -69.8003 -65.8424 -2.7641 -5.0973 -1.1066

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