GENERAL INFO

Title: 000291777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO5
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: -1319.45643216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8073 -0.3969 -0.2775 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3741 -141.2856 -166.0873 -1.3399 -3.7302 1.7446

JOB |

Energies

Energy Value Units
SCF Done: -1319.45639998 Eh
Zero-point correction 0.409370 Eh
Thermal correction to Energy 0.436783 Eh
Thermal correction to Enthalpy 0.437728 Eh
Thermal correction to Gibbs Free Energy 0.348720 Eh
Sum of electronic and zero-point Energies -1319.047030 Eh
Sum of electronic and thermal Energies -1319.019617 Eh
Sum of electronic and thermal Enthalpies -1319.018672 Eh
Sum of electronic and thermal Free Energies -1319.107680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8329 0.1939 0.2349 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8957 -141.7108 -166.0728 1.9003 3.5801 2.4742

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