GENERAL INFO

Title: 000247482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149953
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: -467.648229123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 -0.4747 -1.5080 1.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9057 -67.2850 -73.4734 -2.0195 -0.8063 0.7709

JOB |

Energies

Energy Value Units
SCF Done: -467.648241849 Eh
Zero-point correction 0.281419 Eh
Thermal correction to Energy 0.294032 Eh
Thermal correction to Enthalpy 0.294976 Eh
Thermal correction to Gibbs Free Energy 0.243947 Eh
Sum of electronic and zero-point Energies -467.366823 Eh
Sum of electronic and thermal Energies -467.354210 Eh
Sum of electronic and thermal Enthalpies -467.353266 Eh
Sum of electronic and thermal Free Energies -467.404295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4352 -0.4591 -1.5163 1.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9444 -67.2646 -73.4274 -2.0009 -0.8273 0.9016

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