GENERAL INFO

Title: 000288927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.10155649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6628 -0.4196 1.9719 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5896 -138.9556 -142.9048 1.1039 -3.6655 3.2621

JOB |

Energies

Energy Value Units
SCF Done: -1057.10159744 Eh
Zero-point correction 0.415549 Eh
Thermal correction to Energy 0.438654 Eh
Thermal correction to Enthalpy 0.439599 Eh
Thermal correction to Gibbs Free Energy 0.360350 Eh
Sum of electronic and zero-point Energies -1056.686048 Eh
Sum of electronic and thermal Energies -1056.662943 Eh
Sum of electronic and thermal Enthalpies -1056.661999 Eh
Sum of electronic and thermal Free Energies -1056.741248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6504 0.0989 2.0240 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1104 -138.3368 -143.5135 0.2462 3.4227 -2.9628

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