GENERAL INFO

Title: 000228304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142457
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: -467.641973739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8564 -1.7245 0.9778 2.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7518 -74.9863 -70.4230 0.1874 -0.7263 4.1288

JOB |

Energies

Energy Value Units
SCF Done: -467.641946573 Eh
Zero-point correction 0.281338 Eh
Thermal correction to Energy 0.294059 Eh
Thermal correction to Enthalpy 0.295003 Eh
Thermal correction to Gibbs Free Energy 0.243892 Eh
Sum of electronic and zero-point Energies -467.360608 Eh
Sum of electronic and thermal Energies -467.347888 Eh
Sum of electronic and thermal Enthalpies -467.346943 Eh
Sum of electronic and thermal Free Energies -467.398054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8345 1.6811 -1.0683 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6759 -74.4683 -70.7845 0.0185 0.6694 4.2376

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