GENERAL INFO

Title: 000014104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9570
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: -503.303407051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0709 -1.4244 0.0959 1.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7187 -62.7841 -77.0434 1.5724 -0.5550 -0.2835

JOB |

Energies

Energy Value Units
SCF Done: -503.303372789 Eh
Zero-point correction 0.239866 Eh
Thermal correction to Energy 0.253425 Eh
Thermal correction to Enthalpy 0.254369 Eh
Thermal correction to Gibbs Free Energy 0.197219 Eh
Sum of electronic and zero-point Energies -503.063507 Eh
Sum of electronic and thermal Energies -503.049948 Eh
Sum of electronic and thermal Enthalpies -503.049004 Eh
Sum of electronic and thermal Free Energies -503.106154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3719 1.1397 -0.0584 1.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2336 -63.9413 -77.0882 -3.0654 0.1649 -0.0374

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