GENERAL INFO

Title: 000298028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23NO3
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: -1245.27112491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4658 1.3178 3.3593 3.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9119 -148.6787 -186.2981 -5.6078 -17.7633 -9.4544

JOB |

Energies

Energy Value Units
SCF Done: -1245.27111980 Eh
Zero-point correction 0.417834 Eh
Thermal correction to Energy 0.441921 Eh
Thermal correction to Enthalpy 0.442865 Eh
Thermal correction to Gibbs Free Energy 0.362952 Eh
Sum of electronic and zero-point Energies -1244.853286 Eh
Sum of electronic and thermal Energies -1244.829199 Eh
Sum of electronic and thermal Enthalpies -1244.828254 Eh
Sum of electronic and thermal Free Energies -1244.908168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 1.4010 -3.2735 3.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3818 -147.8361 -184.2912 6.0053 -19.1031 8.4204

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