GENERAL INFO

Title: 000060677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 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: -1165.31217581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5380 0.6148 -1.4119 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1943 -148.4006 -153.4659 -0.9129 2.7565 -1.3196

JOB |

Energies

Energy Value Units
SCF Done: -1165.31210923 Eh
Zero-point correction 0.406688 Eh
Thermal correction to Energy 0.429781 Eh
Thermal correction to Enthalpy 0.430725 Eh
Thermal correction to Gibbs Free Energy 0.354612 Eh
Sum of electronic and zero-point Energies -1164.905421 Eh
Sum of electronic and thermal Energies -1164.882328 Eh
Sum of electronic and thermal Enthalpies -1164.881384 Eh
Sum of electronic and thermal Free Energies -1164.957497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5454 -0.6874 -1.3688 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2301 -148.1043 -153.6929 -1.3765 -2.3128 1.6432

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