GENERAL INFO

Title: 000224480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N
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: -824.784397010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.7643 0.0005 0.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6659 -109.3692 -127.5612 0.0011 -0.7315 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -824.784390929 Eh
Zero-point correction 0.287309 Eh
Thermal correction to Energy 0.302920 Eh
Thermal correction to Enthalpy 0.303864 Eh
Thermal correction to Gibbs Free Energy 0.243712 Eh
Sum of electronic and zero-point Energies -824.497082 Eh
Sum of electronic and thermal Energies -824.481471 Eh
Sum of electronic and thermal Enthalpies -824.480527 Eh
Sum of electronic and thermal Free Energies -824.540679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.7643 0.0002 0.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6602 -109.3749 -127.5669 0.0011 -0.6426 0.0003

Report data Creative Commons License
This HTML file Creative Commons License