GENERAL INFO

Title: 000177251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1057.05765233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7955 -0.1775 -0.7011 1.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4786 -134.8214 -147.2215 -7.7858 0.0632 -3.1355

JOB |

Energies

Energy Value Units
SCF Done: -1057.05747959 Eh
Zero-point correction 0.411786 Eh
Thermal correction to Energy 0.437022 Eh
Thermal correction to Enthalpy 0.437966 Eh
Thermal correction to Gibbs Free Energy 0.350517 Eh
Sum of electronic and zero-point Energies -1056.645694 Eh
Sum of electronic and thermal Energies -1056.620458 Eh
Sum of electronic and thermal Enthalpies -1056.619513 Eh
Sum of electronic and thermal Free Energies -1056.706963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7914 0.0462 -0.7295 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0006 -136.7382 -147.1726 -6.7029 0.2567 -3.0774

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