GENERAL INFO

Title: 000210865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.33442941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7630 -2.8341 0.4506 2.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6260 -146.7807 -144.0886 -18.2944 -1.1269 2.0172

JOB |

Energies

Energy Value Units
SCF Done: -1074.33448862 Eh
Zero-point correction 0.426469 Eh
Thermal correction to Energy 0.450510 Eh
Thermal correction to Enthalpy 0.451454 Eh
Thermal correction to Gibbs Free Energy 0.367612 Eh
Sum of electronic and zero-point Energies -1073.908019 Eh
Sum of electronic and thermal Energies -1073.883979 Eh
Sum of electronic and thermal Enthalpies -1073.883034 Eh
Sum of electronic and thermal Free Energies -1073.966877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1027 2.6442 0.7800 2.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4976 -142.0757 -144.6186 -15.6105 -0.8423 -1.7697

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