GENERAL INFO

Title: 000288919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2
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: -920.497660169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4564 -2.4672 0.5214 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9035 -127.0229 -136.4505 4.9377 0.2654 -4.8637

JOB |

Energies

Energy Value Units
SCF Done: -920.497644956 Eh
Zero-point correction 0.354981 Eh
Thermal correction to Energy 0.372684 Eh
Thermal correction to Enthalpy 0.373628 Eh
Thermal correction to Gibbs Free Energy 0.309173 Eh
Sum of electronic and zero-point Energies -920.142664 Eh
Sum of electronic and thermal Energies -920.124961 Eh
Sum of electronic and thermal Enthalpies -920.124017 Eh
Sum of electronic and thermal Free Energies -920.188472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 -2.2861 -0.5075 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8124 -124.5925 -136.4950 -6.0760 1.8088 4.3510

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