GENERAL INFO

Title: 000012203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6561
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: -467.646447208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0476 2.9064 -0.0241 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1353 -75.5277 -68.6556 4.7866 -0.0408 0.0848

JOB |

Energies

Energy Value Units
SCF Done: -467.646446341 Eh
Zero-point correction 0.277829 Eh
Thermal correction to Energy 0.292740 Eh
Thermal correction to Enthalpy 0.293684 Eh
Thermal correction to Gibbs Free Energy 0.233436 Eh
Sum of electronic and zero-point Energies -467.368618 Eh
Sum of electronic and thermal Energies -467.353706 Eh
Sum of electronic and thermal Enthalpies -467.352762 Eh
Sum of electronic and thermal Free Energies -467.413010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 -2.9067 0.0041 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0690 -75.6990 -68.6547 -4.8540 0.0073 0.0129

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