GENERAL INFO

Title: 000093214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.375166378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1946 -2.5490 -0.6392 4.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2379 -75.6785 -81.0938 11.0350 0.4305 -1.0752

JOB |

Energies

Energy Value Units
SCF Done: -541.375166266 Eh
Zero-point correction 0.246096 Eh
Thermal correction to Energy 0.259758 Eh
Thermal correction to Enthalpy 0.260703 Eh
Thermal correction to Gibbs Free Energy 0.205295 Eh
Sum of electronic and zero-point Energies -541.129070 Eh
Sum of electronic and thermal Energies -541.115408 Eh
Sum of electronic and thermal Enthalpies -541.114464 Eh
Sum of electronic and thermal Free Energies -541.169871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1310 2.6367 -0.5960 4.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1770 -76.4037 -80.9630 11.4677 0.0293 1.2095

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