GENERAL INFO

Title: 000095494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -579.409583531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0040 -2.9368 -0.1885 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5638 -83.2834 -88.3638 7.7729 0.4747 0.1022

JOB |

Energies

Energy Value Units
SCF Done: -579.409569536 Eh
Zero-point correction 0.250713 Eh
Thermal correction to Energy 0.265293 Eh
Thermal correction to Enthalpy 0.266238 Eh
Thermal correction to Gibbs Free Energy 0.208256 Eh
Sum of electronic and zero-point Energies -579.158857 Eh
Sum of electronic and thermal Energies -579.144276 Eh
Sum of electronic and thermal Enthalpies -579.143332 Eh
Sum of electronic and thermal Free Energies -579.201314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9816 -2.9573 0.0629 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6918 -83.6664 -88.3671 -7.2374 0.1011 0.2508

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