GENERAL INFO

Title: 000211936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125603
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: -1149.44930928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7206 -0.3477 -0.0802 3.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6229 -162.3671 -153.1035 12.0165 -1.5114 4.6232

JOB |

Energies

Energy Value Units
SCF Done: -1149.44930826 Eh
Zero-point correction 0.429855 Eh
Thermal correction to Energy 0.454947 Eh
Thermal correction to Enthalpy 0.455891 Eh
Thermal correction to Gibbs Free Energy 0.372382 Eh
Sum of electronic and zero-point Energies -1149.019454 Eh
Sum of electronic and thermal Energies -1148.994361 Eh
Sum of electronic and thermal Enthalpies -1148.993417 Eh
Sum of electronic and thermal Free Energies -1149.076926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7202 -0.3437 0.1128 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7008 -162.4755 -153.0352 -11.9898 -1.2071 -4.6092

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