GENERAL INFO

Title: 000006643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3474
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: -503.308569557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6870 1.1907 1.0735 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2801 -70.9585 -74.3090 6.4355 4.3577 4.8671

JOB |

Energies

Energy Value Units
SCF Done: -503.308586282 Eh
Zero-point correction 0.240435 Eh
Thermal correction to Energy 0.253126 Eh
Thermal correction to Enthalpy 0.254070 Eh
Thermal correction to Gibbs Free Energy 0.202281 Eh
Sum of electronic and zero-point Energies -503.068152 Eh
Sum of electronic and thermal Energies -503.055460 Eh
Sum of electronic and thermal Enthalpies -503.054516 Eh
Sum of electronic and thermal Free Energies -503.106305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6647 -1.3438 0.8917 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1768 -69.8936 -75.6323 7.1715 -3.5160 -4.1124

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