GENERAL INFO

Title: 000214479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H32N2
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: -1117.90019450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4672 -0.1565 0.5694 0.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2465 -164.4103 -157.6090 -3.7825 -6.0950 -2.5386

JOB |

Energies

Energy Value Units
SCF Done: -1117.90003045 Eh
Zero-point correction 0.517615 Eh
Thermal correction to Energy 0.541193 Eh
Thermal correction to Enthalpy 0.542137 Eh
Thermal correction to Gibbs Free Energy 0.463868 Eh
Sum of electronic and zero-point Energies -1117.382416 Eh
Sum of electronic and thermal Energies -1117.358837 Eh
Sum of electronic and thermal Enthalpies -1117.357893 Eh
Sum of electronic and thermal Free Energies -1117.436162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4603 0.2593 0.5363 0.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5243 -163.2711 -158.7050 -2.6469 6.8532 3.4007

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