GENERAL INFO

Title: 000094828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.643983698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0387 0.8805 -1.1013 1.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8912 -66.5985 -71.5535 2.2997 0.1825 -0.2483

JOB |

Energies

Energy Value Units
SCF Done: -467.643974736 Eh
Zero-point correction 0.281838 Eh
Thermal correction to Energy 0.294485 Eh
Thermal correction to Enthalpy 0.295429 Eh
Thermal correction to Gibbs Free Energy 0.243679 Eh
Sum of electronic and zero-point Energies -467.362137 Eh
Sum of electronic and thermal Energies -467.349490 Eh
Sum of electronic and thermal Enthalpies -467.348546 Eh
Sum of electronic and thermal Free Energies -467.400296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0442 -0.8683 -1.1057 1.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7756 -66.6434 -71.5459 2.3540 -0.1194 0.2685

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