GENERAL INFO

Title: 000110333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -580.616096134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4111 3.1296 -0.2285 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4215 -87.2035 -87.6554 -13.2790 0.7062 0.5216

JOB |

Energies

Energy Value Units
SCF Done: -580.616101845 Eh
Zero-point correction 0.273250 Eh
Thermal correction to Energy 0.288744 Eh
Thermal correction to Enthalpy 0.289688 Eh
Thermal correction to Gibbs Free Energy 0.229790 Eh
Sum of electronic and zero-point Energies -580.342852 Eh
Sum of electronic and thermal Energies -580.327358 Eh
Sum of electronic and thermal Enthalpies -580.326414 Eh
Sum of electronic and thermal Free Energies -580.386312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4389 3.1069 0.0036 4.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0358 -87.5477 -87.6038 -13.7492 0.0278 -0.0148

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