GENERAL INFO

Title: 000098080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 3
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: -1131.05702303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4579 5.4131 -3.1441 6.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3712 -146.9611 -155.4285 3.2534 0.4911 -3.5440

JOB |

Energies

Energy Value Units
SCF Done: -1131.05699838 Eh
Zero-point correction 0.395808 Eh
Thermal correction to Energy 0.420608 Eh
Thermal correction to Enthalpy 0.421552 Eh
Thermal correction to Gibbs Free Energy 0.336351 Eh
Sum of electronic and zero-point Energies -1130.661190 Eh
Sum of electronic and thermal Energies -1130.636390 Eh
Sum of electronic and thermal Enthalpies -1130.635446 Eh
Sum of electronic and thermal Free Energies -1130.720647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4988 5.3975 3.4537 6.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7086 -145.5539 -155.5972 -4.3432 0.6863 3.7787

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