GENERAL INFO

Title: 000264751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1245.43821380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6796 0.5468 0.1426 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9951 -136.5669 -168.1052 -6.1946 1.4219 -0.1736

JOB |

Energies

Energy Value Units
SCF Done: -1245.43813865 Eh
Zero-point correction 0.430028 Eh
Thermal correction to Energy 0.455966 Eh
Thermal correction to Enthalpy 0.456911 Eh
Thermal correction to Gibbs Free Energy 0.374531 Eh
Sum of electronic and zero-point Energies -1245.008110 Eh
Sum of electronic and thermal Energies -1244.982172 Eh
Sum of electronic and thermal Enthalpies -1244.981228 Eh
Sum of electronic and thermal Free Energies -1245.063608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6172 -0.7867 -0.1800 2.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0848 -137.7426 -168.0694 6.2465 -1.6152 0.4431

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