GENERAL INFO

Title: 000255490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO4
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: -1245.44290381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 0.3422 -3.2028 3.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4465 -135.4635 -168.7225 -5.6575 -6.7736 -18.7443

JOB |

Energies

Energy Value Units
SCF Done: -1245.44281747 Eh
Zero-point correction 0.425625 Eh
Thermal correction to Energy 0.453204 Eh
Thermal correction to Enthalpy 0.454148 Eh
Thermal correction to Gibbs Free Energy 0.365223 Eh
Sum of electronic and zero-point Energies -1245.017193 Eh
Sum of electronic and thermal Energies -1244.989614 Eh
Sum of electronic and thermal Enthalpies -1244.988670 Eh
Sum of electronic and thermal Free Energies -1245.077594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6651 -0.8855 -3.1020 3.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9160 -129.9959 -172.0432 -3.8486 8.1700 12.3042

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