GENERAL INFO

Title: 000242146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146254
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: -655.745974935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6452 -0.0007 0.9688 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6509 -97.0469 -84.4591 0.0006 -2.9802 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -655.745975757 Eh
Zero-point correction 0.280617 Eh
Thermal correction to Energy 0.295294 Eh
Thermal correction to Enthalpy 0.296238 Eh
Thermal correction to Gibbs Free Energy 0.237292 Eh
Sum of electronic and zero-point Energies -655.465359 Eh
Sum of electronic and thermal Energies -655.450682 Eh
Sum of electronic and thermal Enthalpies -655.449738 Eh
Sum of electronic and thermal Free Energies -655.508684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6427 0.0002 0.9731 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7273 -97.0469 -84.4533 0.0006 3.0007 0.0042

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