GENERAL INFO

Title: 000245018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO2
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: -1133.22885738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4645 -2.0549 1.1912 2.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1307 -152.7611 -153.5013 -6.8092 -1.8634 0.4326

JOB |

Energies

Energy Value Units
SCF Done: -1133.22883791 Eh
Zero-point correction 0.426458 Eh
Thermal correction to Energy 0.450576 Eh
Thermal correction to Enthalpy 0.451520 Eh
Thermal correction to Gibbs Free Energy 0.370190 Eh
Sum of electronic and zero-point Energies -1132.802380 Eh
Sum of electronic and thermal Energies -1132.778262 Eh
Sum of electronic and thermal Enthalpies -1132.777318 Eh
Sum of electronic and thermal Free Energies -1132.858648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1227 -1.9326 -1.4506 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8630 -153.3916 -152.9458 5.9065 -2.9958 -1.1748

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