GENERAL INFO

Title: 000262765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO3
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: -1128.71954147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5007 -3.9662 -0.6847 4.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4856 -152.3673 -140.0004 -1.7032 4.2516 -5.9317

JOB |

Energies

Energy Value Units
SCF Done: -1128.71948932 Eh
Zero-point correction 0.353504 Eh
Thermal correction to Energy 0.376109 Eh
Thermal correction to Enthalpy 0.377053 Eh
Thermal correction to Gibbs Free Energy 0.295814 Eh
Sum of electronic and zero-point Energies -1128.365985 Eh
Sum of electronic and thermal Energies -1128.343380 Eh
Sum of electronic and thermal Enthalpies -1128.342436 Eh
Sum of electronic and thermal Free Energies -1128.423676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8782 -2.2482 -4.0776 4.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7661 -134.8555 -152.9316 -4.1398 -3.5933 -1.7057

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