GENERAL INFO

Title: 000203504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120747
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: -1055.91157214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9739 -1.0782 1.1729 3.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4710 -132.9218 -147.5558 13.7163 1.8383 -0.1552

JOB |

Energies

Energy Value Units
SCF Done: -1055.91158866 Eh
Zero-point correction 0.392634 Eh
Thermal correction to Energy 0.415758 Eh
Thermal correction to Enthalpy 0.416703 Eh
Thermal correction to Gibbs Free Energy 0.337656 Eh
Sum of electronic and zero-point Energies -1055.518954 Eh
Sum of electronic and thermal Energies -1055.495830 Eh
Sum of electronic and thermal Enthalpies -1055.494886 Eh
Sum of electronic and thermal Free Energies -1055.573933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9676 -0.9605 1.2850 3.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8982 -133.9331 -147.6721 13.5361 1.2852 -0.7891

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