GENERAL INFO

Title: 000186218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 15 N 1
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: -1091.21721970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8864 -1.0396 0.0001 1.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2624 -134.2041 -170.9433 3.1408 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1091.21723214 Eh
Zero-point correction 0.330038 Eh
Thermal correction to Energy 0.348592 Eh
Thermal correction to Enthalpy 0.349536 Eh
Thermal correction to Gibbs Free Energy 0.283964 Eh
Sum of electronic and zero-point Energies -1090.887195 Eh
Sum of electronic and thermal Energies -1090.868640 Eh
Sum of electronic and thermal Enthalpies -1090.867696 Eh
Sum of electronic and thermal Free Energies -1090.933268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9208 -1.0091 0.0001 1.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4621 -133.9781 -170.9425 3.2863 0.0003 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License