GENERAL INFO

Title: 000236208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO
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: -902.288209491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1563 -3.6131 2.8881 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9043 -120.2600 -122.0046 -5.2149 -0.2412 7.3462

JOB |

Energies

Energy Value Units
SCF Done: -902.288257353 Eh
Zero-point correction 0.332868 Eh
Thermal correction to Energy 0.351488 Eh
Thermal correction to Enthalpy 0.352433 Eh
Thermal correction to Gibbs Free Energy 0.284819 Eh
Sum of electronic and zero-point Energies -901.955390 Eh
Sum of electronic and thermal Energies -901.936769 Eh
Sum of electronic and thermal Enthalpies -901.935825 Eh
Sum of electronic and thermal Free Energies -902.003438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 3.4400 3.0958 4.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2454 -118.9079 -122.8395 -5.0449 -0.3091 -7.1373

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