GENERAL INFO

Title: 000065468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38549
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: -1114.34457270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6331 -0.6782 0.6487 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0015 -151.6420 -167.9257 -7.9292 8.2772 -3.2114

JOB |

Energies

Energy Value Units
SCF Done: -1114.34453527 Eh
Zero-point correction 0.449213 Eh
Thermal correction to Energy 0.472847 Eh
Thermal correction to Enthalpy 0.473791 Eh
Thermal correction to Gibbs Free Energy 0.393123 Eh
Sum of electronic and zero-point Energies -1113.895322 Eh
Sum of electronic and thermal Energies -1113.871689 Eh
Sum of electronic and thermal Enthalpies -1113.870744 Eh
Sum of electronic and thermal Free Energies -1113.951413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 0.7059 0.6161 1.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1574 -151.3570 -168.0838 -8.3091 -7.9980 2.5488

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