GENERAL INFO

Title: 000240223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152625
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: -655.762747367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0079 -1.2775 -1.9318 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4030 -89.1051 -88.8732 -1.5902 -3.3885 -1.3079

JOB |

Energies

Energy Value Units
SCF Done: -655.762750374 Eh
Zero-point correction 0.279432 Eh
Thermal correction to Energy 0.294475 Eh
Thermal correction to Enthalpy 0.295419 Eh
Thermal correction to Gibbs Free Energy 0.236444 Eh
Sum of electronic and zero-point Energies -655.483318 Eh
Sum of electronic and thermal Energies -655.468275 Eh
Sum of electronic and thermal Enthalpies -655.467331 Eh
Sum of electronic and thermal Free Energies -655.526306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0478 1.3610 -1.8521 2.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3389 -89.2525 -88.6485 -1.6681 3.2416 1.2830

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