GENERAL INFO

Title: 000186887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -981.708686230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4939 -0.1999 -0.1970 0.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2777 -138.0330 -137.7039 -0.0936 1.3563 -1.0409

JOB |

Energies

Energy Value Units
SCF Done: -981.708607724 Eh
Zero-point correction 0.397872 Eh
Thermal correction to Energy 0.418344 Eh
Thermal correction to Enthalpy 0.419288 Eh
Thermal correction to Gibbs Free Energy 0.349387 Eh
Sum of electronic and zero-point Energies -981.310736 Eh
Sum of electronic and thermal Energies -981.290264 Eh
Sum of electronic and thermal Enthalpies -981.289320 Eh
Sum of electronic and thermal Free Energies -981.359221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5168 -0.0731 0.2222 0.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0396 -137.2370 -138.7931 1.7435 -0.7497 0.7766

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