GENERAL INFO

Title: 000221925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130370
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: -655.753343196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8636 0.3186 -0.4787 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8801 -86.9256 -87.2032 -1.2314 0.4112 -0.9024

JOB |

Energies

Energy Value Units
SCF Done: -655.753310019 Eh
Zero-point correction 0.280056 Eh
Thermal correction to Energy 0.294651 Eh
Thermal correction to Enthalpy 0.295595 Eh
Thermal correction to Gibbs Free Energy 0.237927 Eh
Sum of electronic and zero-point Energies -655.473254 Eh
Sum of electronic and thermal Energies -655.458659 Eh
Sum of electronic and thermal Enthalpies -655.457715 Eh
Sum of electronic and thermal Free Energies -655.515383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8540 0.2920 0.5481 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7088 -86.9347 -87.2098 1.3501 0.4251 0.8709

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