GENERAL INFO

Title: 000297080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N3O3
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: -1317.75642497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4325 -4.0070 0.6991 4.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6681 -190.2440 -176.7303 1.9526 -2.3689 2.7111

JOB |

Energies

Energy Value Units
SCF Done: -1317.75644708 Eh
Zero-point correction 0.444540 Eh
Thermal correction to Energy 0.470399 Eh
Thermal correction to Enthalpy 0.471343 Eh
Thermal correction to Gibbs Free Energy 0.387124 Eh
Sum of electronic and zero-point Energies -1317.311907 Eh
Sum of electronic and thermal Energies -1317.286048 Eh
Sum of electronic and thermal Enthalpies -1317.285104 Eh
Sum of electronic and thermal Free Energies -1317.369323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6222 -3.9371 0.2862 4.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2416 -189.8233 -175.7337 -5.0515 6.1519 1.2008

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