GENERAL INFO

Title: 000082135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52472
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: -694.791669409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 -2.3760 0.0074 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1622 -98.4411 -101.7761 0.0220 -1.9717 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -694.791670460 Eh
Zero-point correction 0.290177 Eh
Thermal correction to Energy 0.307201 Eh
Thermal correction to Enthalpy 0.308145 Eh
Thermal correction to Gibbs Free Energy 0.244874 Eh
Sum of electronic and zero-point Energies -694.501493 Eh
Sum of electronic and thermal Energies -694.484470 Eh
Sum of electronic and thermal Enthalpies -694.483525 Eh
Sum of electronic and thermal Free Energies -694.546797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 2.3761 -0.0048 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1993 -98.9484 -101.7386 -0.0186 2.1236 0.0238

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