GENERAL INFO

Title: 000272356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO4
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: -1205.04273921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7563 4.5119 -2.2486 5.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2965 -161.8651 -144.9852 -2.3640 -6.0553 5.6276

JOB |

Energies

Energy Value Units
SCF Done: -1205.04276805 Eh
Zero-point correction 0.377010 Eh
Thermal correction to Energy 0.402057 Eh
Thermal correction to Enthalpy 0.403001 Eh
Thermal correction to Gibbs Free Energy 0.319751 Eh
Sum of electronic and zero-point Energies -1204.665758 Eh
Sum of electronic and thermal Energies -1204.640712 Eh
Sum of electronic and thermal Enthalpies -1204.639767 Eh
Sum of electronic and thermal Free Energies -1204.723017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5539 4.4900 2.4341 5.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8346 -161.6404 -147.1077 2.1063 -6.3382 -4.2133

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