GENERAL INFO

Title: 000170307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -541.367095956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 1.2306 -2.5730 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2808 -74.3192 -83.9790 -3.2278 4.5951 4.2962

JOB |

Energies

Energy Value Units
SCF Done: -541.367098574 Eh
Zero-point correction 0.246204 Eh
Thermal correction to Energy 0.259971 Eh
Thermal correction to Enthalpy 0.260915 Eh
Thermal correction to Gibbs Free Energy 0.202937 Eh
Sum of electronic and zero-point Energies -541.120895 Eh
Sum of electronic and thermal Energies -541.107127 Eh
Sum of electronic and thermal Enthalpies -541.106183 Eh
Sum of electronic and thermal Free Energies -541.164162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 1.1967 -2.5894 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1836 -74.2160 -84.2186 -2.9133 4.0990 4.2108

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