GENERAL INFO

Title: 000162519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -694.784608913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 1.3191 -0.0141 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5495 -93.0690 -100.0969 6.7011 -0.0686 -0.0475

JOB |

Energies

Energy Value Units
SCF Done: -694.784578146 Eh
Zero-point correction 0.291743 Eh
Thermal correction to Energy 0.306959 Eh
Thermal correction to Enthalpy 0.307903 Eh
Thermal correction to Gibbs Free Energy 0.250288 Eh
Sum of electronic and zero-point Energies -694.492835 Eh
Sum of electronic and thermal Energies -694.477619 Eh
Sum of electronic and thermal Enthalpies -694.476675 Eh
Sum of electronic and thermal Free Energies -694.534290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1384 1.3167 0.0000 1.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7390 -92.7196 -100.0968 6.4113 -0.0057 0.0120

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