GENERAL INFO

Title: 000229147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141807
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: -655.751612098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8465 -0.6371 -0.0598 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9808 -94.3377 -86.2456 6.5742 0.5171 -3.9049

JOB |

Energies

Energy Value Units
SCF Done: -655.751617483 Eh
Zero-point correction 0.280214 Eh
Thermal correction to Energy 0.295197 Eh
Thermal correction to Enthalpy 0.296141 Eh
Thermal correction to Gibbs Free Energy 0.234884 Eh
Sum of electronic and zero-point Energies -655.471403 Eh
Sum of electronic and thermal Energies -655.456421 Eh
Sum of electronic and thermal Enthalpies -655.455476 Eh
Sum of electronic and thermal Free Energies -655.516734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8832 -0.1011 0.5122 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1084 -87.5894 -93.7611 0.9190 -5.0761 5.1050

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