GENERAL INFO

Title: 000035743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23215
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: -464.066636472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2647 1.1276 0.3081 1.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1243 -67.5479 -69.9850 -1.5954 1.8628 0.1292

JOB |

Energies

Energy Value Units
SCF Done: -464.066635355 Eh
Zero-point correction 0.212417 Eh
Thermal correction to Energy 0.224358 Eh
Thermal correction to Enthalpy 0.225302 Eh
Thermal correction to Gibbs Free Energy 0.173867 Eh
Sum of electronic and zero-point Energies -463.854219 Eh
Sum of electronic and thermal Energies -463.842277 Eh
Sum of electronic and thermal Enthalpies -463.841333 Eh
Sum of electronic and thermal Free Energies -463.892768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2512 -1.1687 -0.1863 1.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3446 -67.5841 -69.9874 1.3987 -1.9964 -0.0489

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