GENERAL INFO

Title: 000207037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O3
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: -1149.48464745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9392 -2.3878 -3.6290 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4711 -161.3452 -154.6967 11.6203 1.4700 -3.0293

JOB |

Energies

Energy Value Units
SCF Done: -1149.48465068 Eh
Zero-point correction 0.432042 Eh
Thermal correction to Energy 0.456592 Eh
Thermal correction to Enthalpy 0.457536 Eh
Thermal correction to Gibbs Free Energy 0.373028 Eh
Sum of electronic and zero-point Energies -1149.052609 Eh
Sum of electronic and thermal Energies -1149.028058 Eh
Sum of electronic and thermal Enthalpies -1149.027114 Eh
Sum of electronic and thermal Free Energies -1149.111623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 0.8187 -4.0470 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8485 -160.9689 -154.7086 -11.2648 -1.5664 5.6911

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