GENERAL INFO

Title: 000171062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1071.91769274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1584 -4.3065 -0.0005 5.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4853 -99.1944 -143.1059 7.9434 -0.0092 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1071.91770666 Eh
Zero-point correction 0.366319 Eh
Thermal correction to Energy 0.385682 Eh
Thermal correction to Enthalpy 0.386626 Eh
Thermal correction to Gibbs Free Energy 0.317820 Eh
Sum of electronic and zero-point Energies -1071.551387 Eh
Sum of electronic and thermal Energies -1071.532025 Eh
Sum of electronic and thermal Enthalpies -1071.531081 Eh
Sum of electronic and thermal Free Energies -1071.599886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2200 4.1159 -0.0003 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1997 -99.7325 -143.1058 7.6097 0.0093 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License