GENERAL INFO

Title: 000246637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N
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: -825.940978109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3414 -3.1949 2.6063 4.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7226 -134.7607 -120.8591 -10.7646 0.8048 15.1772

JOB |

Energies

Energy Value Units
SCF Done: -825.941012120 Eh
Zero-point correction 0.306615 Eh
Thermal correction to Energy 0.324303 Eh
Thermal correction to Enthalpy 0.325247 Eh
Thermal correction to Gibbs Free Energy 0.257051 Eh
Sum of electronic and zero-point Energies -825.634397 Eh
Sum of electronic and thermal Energies -825.616709 Eh
Sum of electronic and thermal Enthalpies -825.615765 Eh
Sum of electronic and thermal Free Energies -825.683961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3495 -3.5339 2.1231 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1694 -139.3354 -116.9705 -10.8223 -0.5990 12.1947

Report data Creative Commons License
This HTML file Creative Commons License