GENERAL INFO

Title: 000095640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60781
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: -464.052317037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3060 0.7266 1.7358 1.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5971 -63.3984 -68.5253 2.5965 4.5321 -6.8024

JOB |

Energies

Energy Value Units
SCF Done: -464.052331866 Eh
Zero-point correction 0.213967 Eh
Thermal correction to Energy 0.225186 Eh
Thermal correction to Enthalpy 0.226130 Eh
Thermal correction to Gibbs Free Energy 0.176231 Eh
Sum of electronic and zero-point Energies -463.838365 Eh
Sum of electronic and thermal Energies -463.827146 Eh
Sum of electronic and thermal Enthalpies -463.826202 Eh
Sum of electronic and thermal Free Energies -463.876101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3375 0.6452 1.7617 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6826 -62.7528 -69.0178 2.1648 4.5243 -6.4723

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