GENERAL INFO

Title: 000278223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.706508050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6498 -1.1461 0.5010 2.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9295 -72.3661 -75.1602 -4.3459 2.2769 -1.1715

JOB |

Energies

Energy Value Units
SCF Done: -505.706483517 Eh
Zero-point correction 0.290091 Eh
Thermal correction to Energy 0.301793 Eh
Thermal correction to Enthalpy 0.302737 Eh
Thermal correction to Gibbs Free Energy 0.254108 Eh
Sum of electronic and zero-point Energies -505.416393 Eh
Sum of electronic and thermal Energies -505.404691 Eh
Sum of electronic and thermal Enthalpies -505.403747 Eh
Sum of electronic and thermal Free Energies -505.452375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6333 -1.1470 0.5499 2.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7367 -72.5544 -75.1069 -4.3845 2.4824 -1.2086

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