GENERAL INFO

Title: 000234289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136042
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: -655.775422354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8771 1.7078 -0.0420 1.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6405 -97.9623 -84.3768 -3.7297 1.0978 -1.2624

JOB |

Energies

Energy Value Units
SCF Done: -655.775386469 Eh
Zero-point correction 0.279009 Eh
Thermal correction to Energy 0.294291 Eh
Thermal correction to Enthalpy 0.295236 Eh
Thermal correction to Gibbs Free Energy 0.233345 Eh
Sum of electronic and zero-point Energies -655.496377 Eh
Sum of electronic and thermal Energies -655.481095 Eh
Sum of electronic and thermal Enthalpies -655.480151 Eh
Sum of electronic and thermal Free Energies -655.542041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8901 -1.5945 0.5944 1.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0414 -95.1917 -87.2141 -3.3442 0.0955 5.7176

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