GENERAL INFO

Title: 000279595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O2
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: -1127.18794534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4980 0.1290 -2.0294 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4758 -137.6801 -153.4772 5.7067 14.3859 -11.9718

JOB |

Energies

Energy Value Units
SCF Done: -1127.18796456 Eh
Zero-point correction 0.394214 Eh
Thermal correction to Energy 0.419091 Eh
Thermal correction to Enthalpy 0.420036 Eh
Thermal correction to Gibbs Free Energy 0.337895 Eh
Sum of electronic and zero-point Energies -1126.793750 Eh
Sum of electronic and thermal Energies -1126.768873 Eh
Sum of electronic and thermal Enthalpies -1126.767929 Eh
Sum of electronic and thermal Free Energies -1126.850069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5429 -0.6217 -1.8534 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4372 -131.8598 -159.0542 0.9697 -14.2196 4.4824

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