GENERAL INFO

Title: 000026416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17081
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: -1114.34781443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8020 1.9524 -0.2636 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6618 -154.9586 -160.4360 0.4123 -3.9812 4.3815

JOB |

Energies

Energy Value Units
SCF Done: -1114.34770936 Eh
Zero-point correction 0.449395 Eh
Thermal correction to Energy 0.472606 Eh
Thermal correction to Enthalpy 0.473550 Eh
Thermal correction to Gibbs Free Energy 0.394052 Eh
Sum of electronic and zero-point Energies -1113.898315 Eh
Sum of electronic and thermal Energies -1113.875104 Eh
Sum of electronic and thermal Enthalpies -1113.874159 Eh
Sum of electronic and thermal Free Energies -1113.953657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6670 -2.0520 0.6377 3.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1042 -154.1717 -161.8131 -0.2489 3.6365 3.8793

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