GENERAL INFO

Title: 000276139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3
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: -1052.55208195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2826 -0.5305 0.3252 0.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5273 -124.5196 -143.4763 4.0678 0.8362 4.1203

JOB |

Energies

Energy Value Units
SCF Done: -1052.55209646 Eh
Zero-point correction 0.342706 Eh
Thermal correction to Energy 0.363203 Eh
Thermal correction to Enthalpy 0.364147 Eh
Thermal correction to Gibbs Free Energy 0.293662 Eh
Sum of electronic and zero-point Energies -1052.209391 Eh
Sum of electronic and thermal Energies -1052.188893 Eh
Sum of electronic and thermal Enthalpies -1052.187949 Eh
Sum of electronic and thermal Free Energies -1052.258434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3044 0.5002 -0.3527 0.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7377 -123.9419 -144.0107 -4.3739 0.3558 2.6609

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