GENERAL INFO

Title: 000290319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O5
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: -1259.40454895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2585 -1.1873 -2.7861 3.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2945 -145.3543 -164.7400 7.0638 -5.6071 -0.2843

JOB |

Energies

Energy Value Units
SCF Done: -1259.40454654 Eh
Zero-point correction 0.387652 Eh
Thermal correction to Energy 0.412381 Eh
Thermal correction to Enthalpy 0.413325 Eh
Thermal correction to Gibbs Free Energy 0.331985 Eh
Sum of electronic and zero-point Energies -1259.016895 Eh
Sum of electronic and thermal Energies -1258.992165 Eh
Sum of electronic and thermal Enthalpies -1258.991221 Eh
Sum of electronic and thermal Free Energies -1259.072562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4814 0.2579 2.9143 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2080 -148.6138 -163.6531 -7.5902 1.2433 6.9350

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