GENERAL INFO

Title: 000277781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177462
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: -655.764267813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 0.8530 2.4039 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6951 -89.6371 -90.6271 -16.2696 0.4963 -7.3592

JOB |

Energies

Energy Value Units
SCF Done: -655.764263378 Eh
Zero-point correction 0.281530 Eh
Thermal correction to Energy 0.295813 Eh
Thermal correction to Enthalpy 0.296758 Eh
Thermal correction to Gibbs Free Energy 0.239672 Eh
Sum of electronic and zero-point Energies -655.482733 Eh
Sum of electronic and thermal Energies -655.468450 Eh
Sum of electronic and thermal Enthalpies -655.467506 Eh
Sum of electronic and thermal Free Energies -655.524592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2713 1.2913 2.2009 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6701 -93.2876 -87.9980 -15.7085 4.1313 -6.4617

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