GENERAL INFO

Title: 000005730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 3
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: -1278.55918435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6864 -5.4481 1.1577 6.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0148 -143.0262 -176.5808 21.2797 5.0594 -5.6409

JOB |

Energies

Energy Value Units
SCF Done: -1278.55919134 Eh
Zero-point correction 0.412841 Eh
Thermal correction to Energy 0.440162 Eh
Thermal correction to Enthalpy 0.441106 Eh
Thermal correction to Gibbs Free Energy 0.352026 Eh
Sum of electronic and zero-point Energies -1278.146351 Eh
Sum of electronic and thermal Energies -1278.119030 Eh
Sum of electronic and thermal Enthalpies -1278.118085 Eh
Sum of electronic and thermal Free Energies -1278.207165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5576 -5.5548 1.0472 6.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7817 -144.5392 -176.8592 21.1874 4.8650 -5.3227

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