GENERAL INFO

Title: 000126009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 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: -1114.36071964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8666 0.8541 1.3050 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2232 -155.8543 -157.1051 -9.9137 -4.4108 4.9764

JOB |

Energies

Energy Value Units
SCF Done: -1114.36071909 Eh
Zero-point correction 0.448774 Eh
Thermal correction to Energy 0.472394 Eh
Thermal correction to Enthalpy 0.473338 Eh
Thermal correction to Gibbs Free Energy 0.396287 Eh
Sum of electronic and zero-point Energies -1113.911946 Eh
Sum of electronic and thermal Energies -1113.888325 Eh
Sum of electronic and thermal Enthalpies -1113.887381 Eh
Sum of electronic and thermal Free Energies -1113.964432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8333 -0.9292 -1.3264 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8629 -155.1310 -157.0583 9.9793 4.1924 5.3085

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