GENERAL INFO

Title: 000143239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75751
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: -579.437018334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0006 0.0004 0.4964 4.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8813 -76.2958 -84.6097 -0.0018 0.8268 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -579.437020808 Eh
Zero-point correction 0.253954 Eh
Thermal correction to Energy 0.267243 Eh
Thermal correction to Enthalpy 0.268187 Eh
Thermal correction to Gibbs Free Energy 0.214484 Eh
Sum of electronic and zero-point Energies -579.183067 Eh
Sum of electronic and thermal Energies -579.169778 Eh
Sum of electronic and thermal Enthalpies -579.168834 Eh
Sum of electronic and thermal Free Energies -579.222536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0038 0.0001 0.4696 4.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9983 -76.2957 -84.6369 0.0003 -0.8555 0.0002

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