GENERAL INFO

Title: 000140618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72564
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: -468.837699933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 -1.6578 0.7171 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1507 -77.5060 -68.9556 -2.7977 0.9180 1.8631

JOB |

Energies

Energy Value Units
SCF Done: -468.837762237 Eh
Zero-point correction 0.299690 Eh
Thermal correction to Energy 0.314976 Eh
Thermal correction to Enthalpy 0.315921 Eh
Thermal correction to Gibbs Free Energy 0.257259 Eh
Sum of electronic and zero-point Energies -468.538072 Eh
Sum of electronic and thermal Energies -468.522786 Eh
Sum of electronic and thermal Enthalpies -468.521842 Eh
Sum of electronic and thermal Free Energies -468.580504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 1.5573 0.9153 1.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1599 -76.9049 -69.6327 -2.6790 -1.3314 -2.9273

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