GENERAL INFO

Title: 000236689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.750260266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0240 -0.3358 0.1052 3.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8234 -90.3732 -84.6591 3.4699 -1.4756 0.8302

JOB |

Energies

Energy Value Units
SCF Done: -655.750122830 Eh
Zero-point correction 0.280917 Eh
Thermal correction to Energy 0.295347 Eh
Thermal correction to Enthalpy 0.296291 Eh
Thermal correction to Gibbs Free Energy 0.238907 Eh
Sum of electronic and zero-point Energies -655.469205 Eh
Sum of electronic and thermal Energies -655.454776 Eh
Sum of electronic and thermal Enthalpies -655.453832 Eh
Sum of electronic and thermal Free Energies -655.511216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0374 0.1924 -0.0839 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1167 -90.5163 -85.0039 2.7420 1.2998 -1.4798

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