GENERAL INFO

Title: 000220831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2
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: -921.671729790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7208 -1.3746 0.9514 8.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1036 -129.3503 -136.3825 6.6346 -4.1451 -12.0581

JOB |

Energies

Energy Value Units
SCF Done: -921.671672598 Eh
Zero-point correction 0.372988 Eh
Thermal correction to Energy 0.394005 Eh
Thermal correction to Enthalpy 0.394949 Eh
Thermal correction to Gibbs Free Energy 0.320537 Eh
Sum of electronic and zero-point Energies -921.298685 Eh
Sum of electronic and thermal Energies -921.277668 Eh
Sum of electronic and thermal Enthalpies -921.276724 Eh
Sum of electronic and thermal Free Energies -921.351136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6911 1.7955 0.2876 8.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8977 -120.7807 -145.2738 -8.2283 -1.5669 2.0586

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