GENERAL INFO

Title: 000089357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -468.830793044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1328 -1.6247 0.4398 2.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2714 -78.9387 -70.7665 -1.6052 2.2113 1.7940

JOB |

Energies

Energy Value Units
SCF Done: -468.830762986 Eh
Zero-point correction 0.301398 Eh
Thermal correction to Energy 0.316513 Eh
Thermal correction to Enthalpy 0.317457 Eh
Thermal correction to Gibbs Free Energy 0.257603 Eh
Sum of electronic and zero-point Energies -468.529365 Eh
Sum of electronic and thermal Energies -468.514250 Eh
Sum of electronic and thermal Enthalpies -468.513306 Eh
Sum of electronic and thermal Free Energies -468.573160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1017 1.6285 0.5004 2.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2892 -78.7117 -70.9878 -1.7644 -2.2797 -2.1225

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