GENERAL INFO

Title: 000246629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O2
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: -884.111240798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 0.3134 1.2794 1.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6584 -108.6447 -128.6866 -1.1717 -3.5219 4.5436

JOB |

Energies

Energy Value Units
SCF Done: -884.111297198 Eh
Zero-point correction 0.315858 Eh
Thermal correction to Energy 0.333930 Eh
Thermal correction to Enthalpy 0.334874 Eh
Thermal correction to Gibbs Free Energy 0.269712 Eh
Sum of electronic and zero-point Energies -883.795440 Eh
Sum of electronic and thermal Energies -883.777367 Eh
Sum of electronic and thermal Enthalpies -883.776423 Eh
Sum of electronic and thermal Free Energies -883.841585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -0.4454 1.2417 1.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7765 -107.8347 -129.3673 -1.4595 3.5479 -2.5329

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