GENERAL INFO

Title: 000061523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44797
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: -503.300228308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 0.0844 -1.8655 2.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4222 -68.4149 -78.7545 -0.3293 13.5330 -0.1741

JOB |

Energies

Energy Value Units
SCF Done: -503.300244527 Eh
Zero-point correction 0.242065 Eh
Thermal correction to Energy 0.254885 Eh
Thermal correction to Enthalpy 0.255829 Eh
Thermal correction to Gibbs Free Energy 0.200419 Eh
Sum of electronic and zero-point Energies -503.058180 Eh
Sum of electronic and thermal Energies -503.045359 Eh
Sum of electronic and thermal Enthalpies -503.044415 Eh
Sum of electronic and thermal Free Energies -503.099825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 -0.4386 1.8134 2.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7956 -68.6922 -78.5426 2.7743 -12.7072 1.7021

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