GENERAL INFO

Title: 000016441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.018277574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6567 -1.8678 0.3348 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8314 -64.7992 -65.5898 7.6470 2.3903 0.4532

JOB |

Energies

Energy Value Units
SCF Done: -464.018296175 Eh
Zero-point correction 0.212098 Eh
Thermal correction to Energy 0.222615 Eh
Thermal correction to Enthalpy 0.223559 Eh
Thermal correction to Gibbs Free Energy 0.176225 Eh
Sum of electronic and zero-point Energies -463.806199 Eh
Sum of electronic and thermal Energies -463.795681 Eh
Sum of electronic and thermal Enthalpies -463.794737 Eh
Sum of electronic and thermal Free Energies -463.842071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6600 1.7991 -0.5798 4.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3140 -64.5842 -65.7024 -7.8751 -1.2676 0.3681

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