GENERAL INFO

Title: 000227544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143107
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: -655.777737559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5537 2.1462 0.2227 2.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9633 -93.0479 -93.0066 4.4128 -0.0549 0.3608

JOB |

Energies

Energy Value Units
SCF Done: -655.777730925 Eh
Zero-point correction 0.279149 Eh
Thermal correction to Energy 0.295072 Eh
Thermal correction to Enthalpy 0.296016 Eh
Thermal correction to Gibbs Free Energy 0.233655 Eh
Sum of electronic and zero-point Energies -655.498582 Eh
Sum of electronic and thermal Energies -655.482659 Eh
Sum of electronic and thermal Enthalpies -655.481714 Eh
Sum of electronic and thermal Free Energies -655.544076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 2.1345 -0.2927 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3358 -93.0402 -93.0079 -5.1352 -0.0733 -0.2113

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