GENERAL INFO

Title: 000284103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.408930342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4412 2.9790 -0.2264 4.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8966 -118.6732 -135.5750 -21.8415 3.5258 -2.1726

JOB |

Energies

Energy Value Units
SCF Done: -960.408940736 Eh
Zero-point correction 0.339165 Eh
Thermal correction to Energy 0.360699 Eh
Thermal correction to Enthalpy 0.361643 Eh
Thermal correction to Gibbs Free Energy 0.285683 Eh
Sum of electronic and zero-point Energies -960.069776 Eh
Sum of electronic and thermal Energies -960.048242 Eh
Sum of electronic and thermal Enthalpies -960.047298 Eh
Sum of electronic and thermal Free Energies -960.123258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4308 2.9992 -0.0562 4.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1678 -119.2930 -135.8745 -23.1044 -0.3314 -0.2977

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