GENERAL INFO

Title: 000024118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 2
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: -772.318737624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3368 0.5383 -1.6564 1.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9193 -107.8498 -108.2117 3.6056 -0.6303 3.1731

JOB |

Energies

Energy Value Units
SCF Done: -772.318689442 Eh
Zero-point correction 0.338405 Eh
Thermal correction to Energy 0.358666 Eh
Thermal correction to Enthalpy 0.359610 Eh
Thermal correction to Gibbs Free Energy 0.284155 Eh
Sum of electronic and zero-point Energies -771.980285 Eh
Sum of electronic and thermal Energies -771.960023 Eh
Sum of electronic and thermal Enthalpies -771.959079 Eh
Sum of electronic and thermal Free Energies -772.034535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3616 -0.9827 1.4322 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2181 -109.5274 -106.3599 -4.0723 0.0184 2.7283

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