GENERAL INFO

Title: 000297074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O3
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: -1280.88680236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4522 0.2065 -0.3213 2.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4851 -169.8524 -168.4189 -14.4841 0.7834 3.1393

JOB |

Energies

Energy Value Units
SCF Done: -1280.88674470 Eh
Zero-point correction 0.460511 Eh
Thermal correction to Energy 0.485380 Eh
Thermal correction to Enthalpy 0.486324 Eh
Thermal correction to Gibbs Free Energy 0.405161 Eh
Sum of electronic and zero-point Energies -1280.426234 Eh
Sum of electronic and thermal Energies -1280.401365 Eh
Sum of electronic and thermal Enthalpies -1280.400421 Eh
Sum of electronic and thermal Free Energies -1280.481584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4535 -0.1474 -0.3431 2.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1291 -169.5796 -169.0383 -14.0531 -2.0890 -3.2341

Report data Creative Commons License
This HTML file Creative Commons License