GENERAL INFO

Title: 000190239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -944.870828944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5626 0.6498 0.3261 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7640 -136.5636 -135.4541 0.0036 2.7220 -1.1661

JOB |

Energies

Energy Value Units
SCF Done: -944.870702960 Eh
Zero-point correction 0.411556 Eh
Thermal correction to Energy 0.433473 Eh
Thermal correction to Enthalpy 0.434417 Eh
Thermal correction to Gibbs Free Energy 0.361764 Eh
Sum of electronic and zero-point Energies -944.459147 Eh
Sum of electronic and thermal Energies -944.437230 Eh
Sum of electronic and thermal Enthalpies -944.436286 Eh
Sum of electronic and thermal Free Energies -944.508939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7432 -0.4557 0.2918 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3662 -136.5200 -134.9443 -0.7721 -2.4386 0.6520

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