GENERAL INFO

Title: 000224388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O2
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: -1073.20687521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 -2.4053 -0.7020 2.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2542 -142.2239 -152.3944 0.1800 9.2978 3.4900

JOB |

Energies

Energy Value Units
SCF Done: -1073.20688962 Eh
Zero-point correction 0.407327 Eh
Thermal correction to Energy 0.429922 Eh
Thermal correction to Enthalpy 0.430866 Eh
Thermal correction to Gibbs Free Energy 0.351701 Eh
Sum of electronic and zero-point Energies -1072.799562 Eh
Sum of electronic and thermal Energies -1072.776968 Eh
Sum of electronic and thermal Enthalpies -1072.776024 Eh
Sum of electronic and thermal Free Energies -1072.855189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0477 2.2761 -0.2254 2.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4252 -141.0275 -149.7685 2.2586 -10.6744 -6.3861

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