GENERAL INFO

Title: 000100197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.395329502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4942 -1.2744 -1.1303 1.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4308 -74.0063 -66.1617 4.2847 -1.4450 -1.5355

JOB |

Energies

Energy Value Units
SCF Done: -466.395341371 Eh
Zero-point correction 0.252722 Eh
Thermal correction to Energy 0.267065 Eh
Thermal correction to Enthalpy 0.268009 Eh
Thermal correction to Gibbs Free Energy 0.212475 Eh
Sum of electronic and zero-point Energies -466.142620 Eh
Sum of electronic and thermal Energies -466.128277 Eh
Sum of electronic and thermal Enthalpies -466.127333 Eh
Sum of electronic and thermal Free Energies -466.182866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 1.2199 -1.1953 1.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3468 -73.9019 -66.3739 4.2606 1.2264 1.9321

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