GENERAL INFO

Title: 000088710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.316242136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1034 1.1688 -0.8148 1.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7296 -72.2285 -73.0907 1.2767 -1.2411 3.3625

JOB |

Energies

Energy Value Units
SCF Done: -503.316279851 Eh
Zero-point correction 0.239387 Eh
Thermal correction to Energy 0.251762 Eh
Thermal correction to Enthalpy 0.252706 Eh
Thermal correction to Gibbs Free Energy 0.201059 Eh
Sum of electronic and zero-point Energies -503.076892 Eh
Sum of electronic and thermal Energies -503.064518 Eh
Sum of electronic and thermal Enthalpies -503.063574 Eh
Sum of electronic and thermal Free Energies -503.115220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0500 -0.8108 1.2199 1.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1528 -70.0032 -75.2369 -0.8508 1.8409 2.1042

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