GENERAL INFO

Title: 000226193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O2
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: -1075.54451483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9376 1.0385 -2.9081 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5309 -141.6593 -154.0204 -3.6773 10.7340 4.0860

JOB |

Energies

Energy Value Units
SCF Done: -1075.54443584 Eh
Zero-point correction 0.447471 Eh
Thermal correction to Energy 0.473293 Eh
Thermal correction to Enthalpy 0.474238 Eh
Thermal correction to Gibbs Free Energy 0.384194 Eh
Sum of electronic and zero-point Energies -1075.096965 Eh
Sum of electronic and thermal Energies -1075.071142 Eh
Sum of electronic and thermal Enthalpies -1075.070198 Eh
Sum of electronic and thermal Free Energies -1075.160242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1994 1.4056 2.6460 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2779 -142.2090 -151.2422 -3.8201 -9.1449 -4.4685

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