GENERAL INFO

Title: 000007687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.606473056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 2.9084 -1.2284 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2207 -97.4402 -80.5369 -12.4405 5.0727 2.4710

JOB |

Energies

Energy Value Units
SCF Done: -580.606495599 Eh
Zero-point correction 0.272850 Eh
Thermal correction to Energy 0.288259 Eh
Thermal correction to Enthalpy 0.289203 Eh
Thermal correction to Gibbs Free Energy 0.228358 Eh
Sum of electronic and zero-point Energies -580.333646 Eh
Sum of electronic and thermal Energies -580.318237 Eh
Sum of electronic and thermal Enthalpies -580.317293 Eh
Sum of electronic and thermal Free Energies -580.378138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9509 -3.0535 -0.7902 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2769 -97.8348 -79.9922 -12.9214 -3.2418 0.3161

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