GENERAL INFO

Title: 000263137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25N
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: -1020.98559624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5229 -0.0193 -0.5244 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0710 -144.1462 -148.7425 1.8529 0.9342 1.1945

JOB |

Energies

Energy Value Units
SCF Done: -1020.98560248 Eh
Zero-point correction 0.423312 Eh
Thermal correction to Energy 0.447269 Eh
Thermal correction to Enthalpy 0.448213 Eh
Thermal correction to Gibbs Free Energy 0.367788 Eh
Sum of electronic and zero-point Energies -1020.562290 Eh
Sum of electronic and thermal Energies -1020.538334 Eh
Sum of electronic and thermal Enthalpies -1020.537390 Eh
Sum of electronic and thermal Free Energies -1020.617814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5263 -0.3256 -0.3699 5.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2642 -144.5444 -148.7566 4.4783 -2.5694 -1.0399

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