GENERAL INFO

Title: 000270404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
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: -874.727515607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1091 -0.0124 -2.3271 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2059 -111.9060 -114.7667 -0.0686 -7.6948 0.0462

JOB |

Energies

Energy Value Units
SCF Done: -874.727514735 Eh
Zero-point correction 0.235791 Eh
Thermal correction to Energy 0.250393 Eh
Thermal correction to Enthalpy 0.251337 Eh
Thermal correction to Gibbs Free Energy 0.192080 Eh
Sum of electronic and zero-point Energies -874.491724 Eh
Sum of electronic and thermal Energies -874.477122 Eh
Sum of electronic and thermal Enthalpies -874.476178 Eh
Sum of electronic and thermal Free Energies -874.535435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1090 -0.0078 2.3275 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4549 -111.9070 -114.8285 -0.0393 -7.8188 -0.0443

Report data Creative Commons License
This HTML file Creative Commons License