GENERAL INFO

Title: 000246903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO2
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: -1017.90930593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4240 -0.1002 2.2848 3.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9443 -131.8909 -145.5665 -1.7981 -8.6263 -0.1683

JOB |

Energies

Energy Value Units
SCF Done: -1017.90927847 Eh
Zero-point correction 0.390363 Eh
Thermal correction to Energy 0.411577 Eh
Thermal correction to Enthalpy 0.412521 Eh
Thermal correction to Gibbs Free Energy 0.339642 Eh
Sum of electronic and zero-point Energies -1017.518915 Eh
Sum of electronic and thermal Energies -1017.497702 Eh
Sum of electronic and thermal Enthalpies -1017.496757 Eh
Sum of electronic and thermal Free Energies -1017.569636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4310 0.2115 2.2698 3.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0271 -132.0006 -145.8102 -1.4040 7.8325 0.0049

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