GENERAL INFO

Title: 000290947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182276
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: -1021.07178929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -2.1650 -0.0999 2.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8764 -134.5881 -157.9909 0.0020 0.0902 -0.7072

JOB |

Energies

Energy Value Units
SCF Done: -1021.07178767 Eh
Zero-point correction 0.424431 Eh
Thermal correction to Energy 0.446104 Eh
Thermal correction to Enthalpy 0.447048 Eh
Thermal correction to Gibbs Free Energy 0.374639 Eh
Sum of electronic and zero-point Energies -1020.647356 Eh
Sum of electronic and thermal Energies -1020.625684 Eh
Sum of electronic and thermal Enthalpies -1020.624740 Eh
Sum of electronic and thermal Free Energies -1020.697149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.1644 -0.1136 2.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8760 -134.5148 -157.9983 -0.0012 -0.0028 -0.5477

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