GENERAL INFO

Title: 000154846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -897.793109233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 4.8183 -0.0074 4.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6609 -118.9782 -127.8966 11.9150 -0.0252 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -897.793101703 Eh
Zero-point correction 0.259880 Eh
Thermal correction to Energy 0.275850 Eh
Thermal correction to Enthalpy 0.276795 Eh
Thermal correction to Gibbs Free Energy 0.216543 Eh
Sum of electronic and zero-point Energies -897.533221 Eh
Sum of electronic and thermal Energies -897.517251 Eh
Sum of electronic and thermal Enthalpies -897.516307 Eh
Sum of electronic and thermal Free Energies -897.576559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2572 4.8220 0.0074 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3193 -118.8993 -127.8964 -11.1324 -0.0245 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License