GENERAL INFO

Title: 000203087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1022.16521576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1633 0.7992 -0.2905 0.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9440 -150.0665 -150.0958 -0.1665 2.4967 -3.3625

JOB |

Energies

Energy Value Units
SCF Done: -1022.16520780 Eh
Zero-point correction 0.445837 Eh
Thermal correction to Energy 0.469920 Eh
Thermal correction to Enthalpy 0.470864 Eh
Thermal correction to Gibbs Free Energy 0.389213 Eh
Sum of electronic and zero-point Energies -1021.719371 Eh
Sum of electronic and thermal Energies -1021.695288 Eh
Sum of electronic and thermal Enthalpies -1021.694344 Eh
Sum of electronic and thermal Free Energies -1021.775994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 -0.8167 -0.2088 0.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9029 -149.4337 -150.9348 -0.8756 -2.1233 3.3430

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