GENERAL INFO

Title: 000254293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157484
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: -655.753768746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2681 2.5799 1.5039 3.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8034 -97.5906 -85.5182 -2.6910 8.1157 4.1093

JOB |

Energies

Energy Value Units
SCF Done: -655.753739741 Eh
Zero-point correction 0.281735 Eh
Thermal correction to Energy 0.296082 Eh
Thermal correction to Enthalpy 0.297026 Eh
Thermal correction to Gibbs Free Energy 0.240150 Eh
Sum of electronic and zero-point Energies -655.472004 Eh
Sum of electronic and thermal Energies -655.457658 Eh
Sum of electronic and thermal Enthalpies -655.456713 Eh
Sum of electronic and thermal Free Energies -655.513590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2792 -2.8259 -0.9506 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2687 -95.6459 -88.0169 0.7503 -8.2856 5.9746

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