GENERAL INFO

Title: 000250511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.307133501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2446 0.9223 1.2101 1.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2996 -70.1802 -73.0088 0.1832 5.8298 -4.4104

JOB |

Energies

Energy Value Units
SCF Done: -503.307137370 Eh
Zero-point correction 0.239962 Eh
Thermal correction to Energy 0.252591 Eh
Thermal correction to Enthalpy 0.253535 Eh
Thermal correction to Gibbs Free Energy 0.201304 Eh
Sum of electronic and zero-point Energies -503.067175 Eh
Sum of electronic and thermal Energies -503.054547 Eh
Sum of electronic and thermal Enthalpies -503.053602 Eh
Sum of electronic and thermal Free Energies -503.105833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1563 0.4709 -1.5182 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7017 -67.7075 -75.3936 1.6485 5.8694 1.6450

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