GENERAL INFO

Title: 000236588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136291
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: -864.196046280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8952 -3.3147 0.0832 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5792 -124.9668 -118.9239 -1.9138 -2.9433 4.1880

JOB |

Energies

Energy Value Units
SCF Done: -864.195971326 Eh
Zero-point correction 0.326952 Eh
Thermal correction to Energy 0.345385 Eh
Thermal correction to Enthalpy 0.346329 Eh
Thermal correction to Gibbs Free Energy 0.277524 Eh
Sum of electronic and zero-point Energies -863.869020 Eh
Sum of electronic and thermal Energies -863.850587 Eh
Sum of electronic and thermal Enthalpies -863.849642 Eh
Sum of electronic and thermal Free Energies -863.918447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8670 3.0373 1.3698 3.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4244 -121.2856 -123.3068 -2.8463 1.4064 -5.2542

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