GENERAL INFO

Title: 000194539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -1157.22541468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.4916 -0.0569 6.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5077 -124.5791 -152.4022 -0.0005 -0.0004 -8.1776

JOB |

Energies

Energy Value Units
SCF Done: -1157.22539751 Eh
Zero-point correction 0.266353 Eh
Thermal correction to Energy 0.285041 Eh
Thermal correction to Enthalpy 0.285985 Eh
Thermal correction to Gibbs Free Energy 0.219945 Eh
Sum of electronic and zero-point Energies -1156.959045 Eh
Sum of electronic and thermal Energies -1156.940357 Eh
Sum of electronic and thermal Enthalpies -1156.939412 Eh
Sum of electronic and thermal Free Energies -1157.005453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.4893 0.1824 6.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5088 -123.6390 -152.9714 -0.0001 0.0000 7.2263

Report data Creative Commons License
This HTML file Creative Commons License