GENERAL INFO

Title: 000104047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83345
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: -1055.91761444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1454 -1.2514 -0.5570 3.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1575 -135.5678 -141.6994 -1.2918 9.6665 -3.1978

JOB |

Energies

Energy Value Units
SCF Done: -1055.91764630 Eh
Zero-point correction 0.392054 Eh
Thermal correction to Energy 0.414732 Eh
Thermal correction to Enthalpy 0.415676 Eh
Thermal correction to Gibbs Free Energy 0.339617 Eh
Sum of electronic and zero-point Energies -1055.525592 Eh
Sum of electronic and thermal Energies -1055.502915 Eh
Sum of electronic and thermal Enthalpies -1055.501970 Eh
Sum of electronic and thermal Free Energies -1055.578029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1361 -0.7845 1.1498 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2584 -134.5518 -144.0605 4.4662 8.0169 -0.5640

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