GENERAL INFO

Title: 000219222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O
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: -694.764747869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 1.1878 0.8692 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3865 -96.5798 -102.1742 -1.0590 -7.7686 5.3477

JOB |

Energies

Energy Value Units
SCF Done: -694.764719677 Eh
Zero-point correction 0.291498 Eh
Thermal correction to Energy 0.307608 Eh
Thermal correction to Enthalpy 0.308552 Eh
Thermal correction to Gibbs Free Energy 0.248356 Eh
Sum of electronic and zero-point Energies -694.473221 Eh
Sum of electronic and thermal Energies -694.457112 Eh
Sum of electronic and thermal Enthalpies -694.456168 Eh
Sum of electronic and thermal Free Energies -694.516364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 -1.0855 0.9440 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3203 -97.9851 -102.1876 -0.5471 6.6264 -5.8569

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