GENERAL INFO

Title: 000074936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1
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: -905.639715729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 2.8351 -0.7875 2.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0658 -150.1828 -125.9341 0.3959 -0.3333 -1.7018

JOB |

Energies

Energy Value Units
SCF Done: -905.639632545 Eh
Zero-point correction 0.385580 Eh
Thermal correction to Energy 0.405342 Eh
Thermal correction to Enthalpy 0.406286 Eh
Thermal correction to Gibbs Free Energy 0.330439 Eh
Sum of electronic and zero-point Energies -905.254053 Eh
Sum of electronic and thermal Energies -905.234291 Eh
Sum of electronic and thermal Enthalpies -905.233347 Eh
Sum of electronic and thermal Free Energies -905.309194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 -2.8437 -0.7494 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0504 -150.2200 -125.9865 0.0329 0.4168 2.0004

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