GENERAL INFO

Title: 000134913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -985.364155007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1987 -1.2049 -0.1073 1.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0937 -147.6742 -150.3751 -3.7095 1.0563 6.7267

JOB |

Energies

Energy Value Units
SCF Done: -985.364199627 Eh
Zero-point correction 0.464136 Eh
Thermal correction to Energy 0.488186 Eh
Thermal correction to Enthalpy 0.489130 Eh
Thermal correction to Gibbs Free Energy 0.408210 Eh
Sum of electronic and zero-point Energies -984.900064 Eh
Sum of electronic and thermal Energies -984.876013 Eh
Sum of electronic and thermal Enthalpies -984.875069 Eh
Sum of electronic and thermal Free Energies -984.955990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3858 1.1630 0.0353 1.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4342 -146.0935 -151.1532 4.2807 -2.4187 6.1791

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