GENERAL INFO

Title: 000081319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50073
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: -503.317163089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -0.5132 0.4960 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9479 -63.6763 -75.9089 1.7435 -2.6715 -4.1175

JOB |

Energies

Energy Value Units
SCF Done: -503.317116926 Eh
Zero-point correction 0.240383 Eh
Thermal correction to Energy 0.253726 Eh
Thermal correction to Enthalpy 0.254670 Eh
Thermal correction to Gibbs Free Energy 0.199304 Eh
Sum of electronic and zero-point Energies -503.076734 Eh
Sum of electronic and thermal Energies -503.063391 Eh
Sum of electronic and thermal Enthalpies -503.062447 Eh
Sum of electronic and thermal Free Energies -503.117813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 0.6089 -0.4379 1.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8384 -62.7257 -76.6691 -1.7654 2.3577 -2.8710

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