GENERAL INFO

Title: 000052690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -922.779462047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3456 -0.1174 -0.6326 1.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1019 -130.6063 -129.8407 -0.1386 1.4818 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -922.779489158 Eh
Zero-point correction 0.395585 Eh
Thermal correction to Energy 0.415770 Eh
Thermal correction to Enthalpy 0.416714 Eh
Thermal correction to Gibbs Free Energy 0.346370 Eh
Sum of electronic and zero-point Energies -922.383904 Eh
Sum of electronic and thermal Energies -922.363719 Eh
Sum of electronic and thermal Enthalpies -922.362775 Eh
Sum of electronic and thermal Free Energies -922.433119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3690 0.0076 0.5915 1.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6217 -130.6064 -129.7385 -0.0573 -1.6024 0.1578

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