GENERAL INFO

Title: 000086311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53670
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: -697.178550229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2242 0.2682 0.0290 5.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8675 -95.4301 -105.5536 1.7430 0.5561 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -697.178568115 Eh
Zero-point correction 0.336185 Eh
Thermal correction to Energy 0.353549 Eh
Thermal correction to Enthalpy 0.354493 Eh
Thermal correction to Gibbs Free Energy 0.293033 Eh
Sum of electronic and zero-point Energies -696.842383 Eh
Sum of electronic and thermal Energies -696.825019 Eh
Sum of electronic and thermal Enthalpies -696.824075 Eh
Sum of electronic and thermal Free Energies -696.885535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2233 -0.2867 -0.0076 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2098 -95.4556 -105.5469 2.0091 -0.3788 -0.3161

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