GENERAL INFO

Title: 000274003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N
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: -904.457180520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1719 -0.4188 -0.1840 7.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6595 -124.2543 -137.1566 -0.4906 -2.4481 -9.5120

JOB |

Energies

Energy Value Units
SCF Done: -904.457146912 Eh
Zero-point correction 0.367032 Eh
Thermal correction to Energy 0.385281 Eh
Thermal correction to Enthalpy 0.386226 Eh
Thermal correction to Gibbs Free Energy 0.319735 Eh
Sum of electronic and zero-point Energies -904.090115 Eh
Sum of electronic and thermal Energies -904.071866 Eh
Sum of electronic and thermal Enthalpies -904.070921 Eh
Sum of electronic and thermal Free Energies -904.137412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1847 -0.0128 -0.1592 7.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7999 -119.2380 -142.2248 0.5889 -1.4714 -1.4447

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