GENERAL INFO

Title: 000288892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O5
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: -1431.03941441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4476 0.2779 3.4231 9.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2329 -203.5987 -179.0530 -10.6544 16.5428 9.2570

JOB |

Energies

Energy Value Units
SCF Done: -1431.03926854 Eh
Zero-point correction 0.468187 Eh
Thermal correction to Energy 0.496034 Eh
Thermal correction to Enthalpy 0.496978 Eh
Thermal correction to Gibbs Free Energy 0.407059 Eh
Sum of electronic and zero-point Energies -1430.571082 Eh
Sum of electronic and thermal Energies -1430.543235 Eh
Sum of electronic and thermal Enthalpies -1430.542290 Eh
Sum of electronic and thermal Free Energies -1430.632210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5552 0.2721 -3.1462 9.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7830 -205.8201 -176.1875 13.5747 -14.4036 3.4747

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