GENERAL INFO

Title: 000230992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O
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: -467.616330468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7757 2.0003 1.0257 2.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7112 -75.8134 -69.2793 -8.1146 -3.7216 -1.9667

JOB |

Energies

Energy Value Units
SCF Done: -467.616271280 Eh
Zero-point correction 0.278073 Eh
Thermal correction to Energy 0.292846 Eh
Thermal correction to Enthalpy 0.293790 Eh
Thermal correction to Gibbs Free Energy 0.234304 Eh
Sum of electronic and zero-point Energies -467.338198 Eh
Sum of electronic and thermal Energies -467.323425 Eh
Sum of electronic and thermal Enthalpies -467.322481 Eh
Sum of electronic and thermal Free Energies -467.381967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7161 -2.1460 0.8103 2.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7011 -76.0953 -69.0821 -8.6506 3.0389 1.3222

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