GENERAL INFO

Title: 000107491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85000
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: -466.413054413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1928 0.1400 1.6811 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7008 -65.6074 -69.8875 0.1291 -2.1381 3.6932

JOB |

Energies

Energy Value Units
SCF Done: -466.413152074 Eh
Zero-point correction 0.258370 Eh
Thermal correction to Energy 0.270391 Eh
Thermal correction to Enthalpy 0.271335 Eh
Thermal correction to Gibbs Free Energy 0.222108 Eh
Sum of electronic and zero-point Energies -466.154782 Eh
Sum of electronic and thermal Energies -466.142761 Eh
Sum of electronic and thermal Enthalpies -466.141817 Eh
Sum of electronic and thermal Free Energies -466.191044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1951 -0.0343 1.6870 1.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7127 -66.3862 -69.0628 0.3018 -2.1244 3.9726

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