GENERAL INFO

Title: 000213326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO
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: -864.226799228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5962 0.9058 -1.6102 4.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8041 -114.8407 -127.2472 2.8105 -3.8374 4.5844

JOB |

Energies

Energy Value Units
SCF Done: -864.226761241 Eh
Zero-point correction 0.326541 Eh
Thermal correction to Energy 0.345610 Eh
Thermal correction to Enthalpy 0.346554 Eh
Thermal correction to Gibbs Free Energy 0.275374 Eh
Sum of electronic and zero-point Energies -863.900220 Eh
Sum of electronic and thermal Energies -863.881151 Eh
Sum of electronic and thermal Enthalpies -863.880207 Eh
Sum of electronic and thermal Free Energies -863.951387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3733 -0.2486 2.2136 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5128 -114.2567 -127.1529 -0.7169 -6.0434 -3.1737

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