GENERAL INFO

Title: 000254068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O3
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: -959.247247637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6055 2.1832 -0.2489 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1835 -125.7667 -125.5519 7.6882 -1.8886 7.6516

JOB |

Energies

Energy Value Units
SCF Done: -959.247242542 Eh
Zero-point correction 0.318677 Eh
Thermal correction to Energy 0.338494 Eh
Thermal correction to Enthalpy 0.339438 Eh
Thermal correction to Gibbs Free Energy 0.267011 Eh
Sum of electronic and zero-point Energies -958.928566 Eh
Sum of electronic and thermal Energies -958.908749 Eh
Sum of electronic and thermal Enthalpies -958.907805 Eh
Sum of electronic and thermal Free Energies -958.980231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4214 2.3040 -0.2806 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6832 -130.5809 -123.8924 7.4632 2.5969 -5.0428

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