GENERAL INFO

Title: 000267824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO3
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: -1131.03657735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 -1.0142 -3.0785 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3406 -157.6667 -140.1697 5.9394 11.0934 -2.4414

JOB |

Energies

Energy Value Units
SCF Done: -1131.03649599 Eh
Zero-point correction 0.395120 Eh
Thermal correction to Energy 0.419064 Eh
Thermal correction to Enthalpy 0.420009 Eh
Thermal correction to Gibbs Free Energy 0.337878 Eh
Sum of electronic and zero-point Energies -1130.641376 Eh
Sum of electronic and thermal Energies -1130.617432 Eh
Sum of electronic and thermal Enthalpies -1130.616487 Eh
Sum of electronic and thermal Free Energies -1130.698618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1314 -0.3162 -3.1537 3.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4601 -156.3460 -143.5657 2.0274 11.2888 -6.4760

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