GENERAL INFO

Title: 000126663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 4
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: -1245.43788937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0658 -1.3585 0.2604 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8975 -129.5837 -169.1286 1.1867 -0.6375 3.6227

JOB |

Energies

Energy Value Units
SCF Done: -1245.43781241 Eh
Zero-point correction 0.430110 Eh
Thermal correction to Energy 0.455992 Eh
Thermal correction to Enthalpy 0.456936 Eh
Thermal correction to Gibbs Free Energy 0.374805 Eh
Sum of electronic and zero-point Energies -1245.007702 Eh
Sum of electronic and thermal Energies -1244.981820 Eh
Sum of electronic and thermal Enthalpies -1244.980876 Eh
Sum of electronic and thermal Free Energies -1245.063007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1692 1.0863 -0.2887 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8189 -129.8871 -169.0370 -2.3767 0.6491 3.9915

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