GENERAL INFO

Title: 000241944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N
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: -827.148940320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0546 -0.7799 -0.4961 2.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4485 -114.2986 -118.2087 -1.4266 1.4795 1.6123

JOB |

Energies

Energy Value Units
SCF Done: -827.148895737 Eh
Zero-point correction 0.329142 Eh
Thermal correction to Energy 0.347383 Eh
Thermal correction to Enthalpy 0.348327 Eh
Thermal correction to Gibbs Free Energy 0.280252 Eh
Sum of electronic and zero-point Energies -826.819753 Eh
Sum of electronic and thermal Energies -826.801513 Eh
Sum of electronic and thermal Enthalpies -826.800569 Eh
Sum of electronic and thermal Free Energies -826.868643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0052 -0.9157 0.4624 2.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4157 -114.0066 -118.4487 0.8951 1.7201 -1.2507

Report data Creative Commons License
This HTML file Creative Commons License