GENERAL INFO

Title: 000208597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 3
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: -1133.96066739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6634 -0.7978 -1.4200 3.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2215 -160.6948 -164.4818 -3.2146 5.8111 3.8038

JOB |

Energies

Energy Value Units
SCF Done: -1133.96052244 Eh
Zero-point correction 0.508642 Eh
Thermal correction to Energy 0.531685 Eh
Thermal correction to Enthalpy 0.532629 Eh
Thermal correction to Gibbs Free Energy 0.453853 Eh
Sum of electronic and zero-point Energies -1133.451880 Eh
Sum of electronic and thermal Energies -1133.428838 Eh
Sum of electronic and thermal Enthalpies -1133.427894 Eh
Sum of electronic and thermal Free Energies -1133.506670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7193 -0.0648 1.5324 3.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7019 -160.0055 -163.4914 2.0967 -5.9749 2.6764

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