GENERAL INFO

Title: 000190222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -697.141212234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7996 1.9029 0.7721 2.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3419 -103.7656 -104.8666 0.9184 1.0997 -2.5295

JOB |

Energies

Energy Value Units
SCF Done: -697.141206660 Eh
Zero-point correction 0.337673 Eh
Thermal correction to Energy 0.354126 Eh
Thermal correction to Enthalpy 0.355070 Eh
Thermal correction to Gibbs Free Energy 0.294293 Eh
Sum of electronic and zero-point Energies -696.803533 Eh
Sum of electronic and thermal Energies -696.787080 Eh
Sum of electronic and thermal Enthalpies -696.786136 Eh
Sum of electronic and thermal Free Energies -696.846913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8251 1.5362 -1.3477 2.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6942 -102.3947 -106.2274 -0.9236 1.6429 1.6273

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