GENERAL INFO

Title: 000299392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO5
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: -1320.54679245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4008 -8.5348 -6.0008 10.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0678 -175.0105 -171.7404 -1.3494 1.8657 -19.3672

JOB |

Energies

Energy Value Units
SCF Done: -1320.54689553 Eh
Zero-point correction 0.430868 Eh
Thermal correction to Energy 0.457871 Eh
Thermal correction to Enthalpy 0.458815 Eh
Thermal correction to Gibbs Free Energy 0.373789 Eh
Sum of electronic and zero-point Energies -1320.116027 Eh
Sum of electronic and thermal Energies -1320.089024 Eh
Sum of electronic and thermal Enthalpies -1320.088080 Eh
Sum of electronic and thermal Free Energies -1320.173107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 -8.7881 5.5937 10.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6335 -177.3131 -169.6579 3.8048 -0.3959 19.2966

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