GENERAL INFO

Title: 000134985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 2
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: -1055.90692325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 -0.9027 -0.9489 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8148 -129.1732 -146.0641 5.5387 7.1249 -2.5560

JOB |

Energies

Energy Value Units
SCF Done: -1055.90695491 Eh
Zero-point correction 0.392832 Eh
Thermal correction to Energy 0.415527 Eh
Thermal correction to Enthalpy 0.416471 Eh
Thermal correction to Gibbs Free Energy 0.337306 Eh
Sum of electronic and zero-point Energies -1055.514123 Eh
Sum of electronic and thermal Energies -1055.491428 Eh
Sum of electronic and thermal Enthalpies -1055.490484 Eh
Sum of electronic and thermal Free Energies -1055.569649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 -0.8327 1.0861 2.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6340 -129.3149 -146.6222 -5.8230 7.8239 0.5024

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