GENERAL INFO

Title: 000288944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO
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: -942.703433265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5399 -0.7585 3.2158 4.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3697 -129.7056 -141.0214 7.8935 11.6363 2.3397

JOB |

Energies

Energy Value Units
SCF Done: -942.703431161 Eh
Zero-point correction 0.384220 Eh
Thermal correction to Energy 0.404708 Eh
Thermal correction to Enthalpy 0.405652 Eh
Thermal correction to Gibbs Free Energy 0.332456 Eh
Sum of electronic and zero-point Energies -942.319211 Eh
Sum of electronic and thermal Energies -942.298723 Eh
Sum of electronic and thermal Enthalpies -942.297779 Eh
Sum of electronic and thermal Free Energies -942.370975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6125 1.2083 -3.0144 4.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4849 -136.8463 -138.8486 -6.9989 10.2245 3.4463

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