GENERAL INFO

Title: 000162896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1132.24327697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7635 0.7607 1.4065 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5695 -147.5666 -153.3560 -10.5433 -1.7655 1.5811

JOB |

Energies

Energy Value Units
SCF Done: -1132.24330447 Eh
Zero-point correction 0.421528 Eh
Thermal correction to Energy 0.445104 Eh
Thermal correction to Enthalpy 0.446049 Eh
Thermal correction to Gibbs Free Energy 0.363056 Eh
Sum of electronic and zero-point Energies -1131.821777 Eh
Sum of electronic and thermal Energies -1131.798200 Eh
Sum of electronic and thermal Enthalpies -1131.797256 Eh
Sum of electronic and thermal Free Energies -1131.880248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7645 0.5440 -1.4996 5.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6680 -148.3251 -153.1807 9.3345 -2.6572 -1.9129

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