GENERAL INFO

Title: 000101755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82466
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: -466.442495142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4189 0.6282 1.5064 1.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3217 -65.7096 -71.1286 -2.9661 -2.6299 1.5069

JOB |

Energies

Energy Value Units
SCF Done: -466.442444373 Eh
Zero-point correction 0.258866 Eh
Thermal correction to Energy 0.270278 Eh
Thermal correction to Enthalpy 0.271222 Eh
Thermal correction to Gibbs Free Energy 0.223487 Eh
Sum of electronic and zero-point Energies -466.183579 Eh
Sum of electronic and thermal Energies -466.172167 Eh
Sum of electronic and thermal Enthalpies -466.171222 Eh
Sum of electronic and thermal Free Energies -466.218957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3865 0.5897 1.5304 1.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5528 -65.6431 -70.9133 -2.7651 -2.7129 1.7953

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