GENERAL INFO

Title: 000106966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 2
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: -769.909305241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2270 -0.5365 1.9059 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7055 -103.4940 -103.8881 -1.2648 -2.7748 2.9902

JOB |

Energies

Energy Value Units
SCF Done: -769.909305327 Eh
Zero-point correction 0.296035 Eh
Thermal correction to Energy 0.313536 Eh
Thermal correction to Enthalpy 0.314480 Eh
Thermal correction to Gibbs Free Energy 0.247679 Eh
Sum of electronic and zero-point Energies -769.613270 Eh
Sum of electronic and thermal Energies -769.595770 Eh
Sum of electronic and thermal Enthalpies -769.594825 Eh
Sum of electronic and thermal Free Energies -769.661626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2135 -0.5167 -1.9201 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7303 -103.3442 -104.0129 1.4018 -2.6855 -3.0258

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