GENERAL INFO

Title: 000095484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.625205548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6250 1.0316 0.4213 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7790 -71.9015 -70.9527 -1.0644 -1.8119 0.8773

JOB |

Energies

Energy Value Units
SCF Done: -467.625205991 Eh
Zero-point correction 0.276658 Eh
Thermal correction to Energy 0.291561 Eh
Thermal correction to Enthalpy 0.292505 Eh
Thermal correction to Gibbs Free Energy 0.234902 Eh
Sum of electronic and zero-point Energies -467.348548 Eh
Sum of electronic and thermal Energies -467.333645 Eh
Sum of electronic and thermal Enthalpies -467.332701 Eh
Sum of electronic and thermal Free Energies -467.390304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6429 1.0415 0.3136 1.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9914 -71.7711 -71.0928 -1.4138 -1.8742 0.9327

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