GENERAL INFO

Title: 000228689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142183
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: -655.747586168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3876 -0.6998 -2.0050 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9587 -90.3018 -91.8642 0.7253 6.1304 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -655.747535098 Eh
Zero-point correction 0.279756 Eh
Thermal correction to Energy 0.294877 Eh
Thermal correction to Enthalpy 0.295821 Eh
Thermal correction to Gibbs Free Energy 0.235505 Eh
Sum of electronic and zero-point Energies -655.467779 Eh
Sum of electronic and thermal Energies -655.452658 Eh
Sum of electronic and thermal Enthalpies -655.451714 Eh
Sum of electronic and thermal Free Energies -655.512030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4379 1.3759 1.6048 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0918 -90.1610 -91.3961 -3.3063 -5.1526 -0.1257

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