GENERAL INFO

Title: 000288097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184594
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: -1319.41164552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5304 2.6380 2.7582 5.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6511 -188.4205 -155.2481 14.1699 0.4213 -6.9148

JOB |

Energies

Energy Value Units
SCF Done: -1319.41150755 Eh
Zero-point correction 0.411456 Eh
Thermal correction to Energy 0.438123 Eh
Thermal correction to Enthalpy 0.439067 Eh
Thermal correction to Gibbs Free Energy 0.352400 Eh
Sum of electronic and zero-point Energies -1319.000051 Eh
Sum of electronic and thermal Energies -1318.973385 Eh
Sum of electronic and thermal Enthalpies -1318.972441 Eh
Sum of electronic and thermal Free Energies -1319.059107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6988 1.7459 1.3767 5.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8981 -165.8144 -157.7543 12.0275 -11.2116 7.1285

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