GENERAL INFO

Title: 000212098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O2
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: -1129.61177203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7577 -0.2575 -0.5716 3.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6923 -153.1920 -155.4571 1.6894 -7.4185 4.9690

JOB |

Energies

Energy Value Units
SCF Done: -1129.61179461 Eh
Zero-point correction 0.443039 Eh
Thermal correction to Energy 0.468801 Eh
Thermal correction to Enthalpy 0.469745 Eh
Thermal correction to Gibbs Free Energy 0.383241 Eh
Sum of electronic and zero-point Energies -1129.168755 Eh
Sum of electronic and thermal Energies -1129.142994 Eh
Sum of electronic and thermal Enthalpies -1129.142050 Eh
Sum of electronic and thermal Free Energies -1129.228554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7657 0.1637 -0.5547 3.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0793 -153.2702 -155.2739 1.9000 7.0414 -5.2213

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