GENERAL INFO

Title: 000142489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76346
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: -694.771890134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8002 1.5359 -0.3558 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0002 -97.5295 -99.4519 -10.8989 1.2696 -3.1030

JOB |

Energies

Energy Value Units
SCF Done: -694.771840534 Eh
Zero-point correction 0.293345 Eh
Thermal correction to Energy 0.309282 Eh
Thermal correction to Enthalpy 0.310226 Eh
Thermal correction to Gibbs Free Energy 0.246358 Eh
Sum of electronic and zero-point Energies -694.478496 Eh
Sum of electronic and thermal Energies -694.462559 Eh
Sum of electronic and thermal Enthalpies -694.461615 Eh
Sum of electronic and thermal Free Energies -694.525482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8013 1.5760 0.0027 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0947 -96.3246 -100.8165 -10.6661 -1.1123 -2.5384

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