GENERAL INFO

Title: 000224521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O
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: -1052.08541934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4981 -3.5032 1.9514 8.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6878 -141.2351 -142.4025 14.6647 -8.5280 -5.2794

JOB |

Energies

Energy Value Units
SCF Done: -1052.08543872 Eh
Zero-point correction 0.392148 Eh
Thermal correction to Energy 0.415753 Eh
Thermal correction to Enthalpy 0.416697 Eh
Thermal correction to Gibbs Free Energy 0.336621 Eh
Sum of electronic and zero-point Energies -1051.693291 Eh
Sum of electronic and thermal Energies -1051.669686 Eh
Sum of electronic and thermal Enthalpies -1051.668742 Eh
Sum of electronic and thermal Free Energies -1051.748818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5287 3.9056 -0.6113 8.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2719 -138.0879 -145.7847 -18.0852 2.3020 -3.5279

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