GENERAL INFO

Title: 000230736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O
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: -468.836622071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1166 1.4730 0.9734 1.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5710 -76.7583 -70.5280 -1.2867 -0.7374 -2.5733

JOB |

Energies

Energy Value Units
SCF Done: -468.836518855 Eh
Zero-point correction 0.298383 Eh
Thermal correction to Energy 0.312636 Eh
Thermal correction to Enthalpy 0.313580 Eh
Thermal correction to Gibbs Free Energy 0.259730 Eh
Sum of electronic and zero-point Energies -468.538136 Eh
Sum of electronic and thermal Energies -468.523883 Eh
Sum of electronic and thermal Enthalpies -468.522939 Eh
Sum of electronic and thermal Free Energies -468.576789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1093 -1.3319 -1.1593 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5600 -75.9473 -71.3889 1.1457 0.9027 -3.3294

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