GENERAL INFO

Title: 000044068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2
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: -1001.34490564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8793 -1.7569 -1.1139 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4125 -149.1602 -139.2910 -6.7210 2.4339 4.7931

JOB |

Energies

Energy Value Units
SCF Done: -1001.34492929 Eh
Zero-point correction 0.453852 Eh
Thermal correction to Energy 0.476160 Eh
Thermal correction to Enthalpy 0.477104 Eh
Thermal correction to Gibbs Free Energy 0.400991 Eh
Sum of electronic and zero-point Energies -1000.891077 Eh
Sum of electronic and thermal Energies -1000.868770 Eh
Sum of electronic and thermal Enthalpies -1000.867825 Eh
Sum of electronic and thermal Free Energies -1000.943938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 1.9933 0.6941 2.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1331 -146.2341 -141.9889 5.8820 -4.2548 6.2626

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