GENERAL INFO

Title: 000015695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 3 O 3
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: -1197.66964439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 0.0073 -0.0229 0.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4232 -146.3407 -138.6591 0.1088 -0.6407 -0.7495

JOB |

Energies

Energy Value Units
SCF Done: -1197.66956294 Eh
Zero-point correction 0.313028 Eh
Thermal correction to Energy 0.334813 Eh
Thermal correction to Enthalpy 0.335757 Eh
Thermal correction to Gibbs Free Energy 0.258577 Eh
Sum of electronic and zero-point Energies -1197.356535 Eh
Sum of electronic and thermal Energies -1197.334750 Eh
Sum of electronic and thermal Enthalpies -1197.333806 Eh
Sum of electronic and thermal Free Energies -1197.410986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0036 0.0240 0.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4413 -146.4499 -138.5395 -0.0575 0.1040 -0.1245

Report data Creative Commons License
This HTML file Creative Commons License