GENERAL INFO

Title: 000049559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -946.069182637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 0.4838 0.0955 0.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5586 -139.5791 -136.7686 4.0161 -7.8519 6.2073

JOB |

Energies

Energy Value Units
SCF Done: -946.069113489 Eh
Zero-point correction 0.437894 Eh
Thermal correction to Energy 0.458104 Eh
Thermal correction to Enthalpy 0.459048 Eh
Thermal correction to Gibbs Free Energy 0.389545 Eh
Sum of electronic and zero-point Energies -945.631220 Eh
Sum of electronic and thermal Energies -945.611010 Eh
Sum of electronic and thermal Enthalpies -945.610066 Eh
Sum of electronic and thermal Free Energies -945.679569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 0.5027 -0.0021 0.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9503 -136.9042 -139.1160 2.1825 -8.7340 5.8694

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