GENERAL INFO

Title: 000266387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.686346723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7207 -0.6420 -0.4753 3.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2677 -119.5546 -113.7211 18.7958 -7.4355 4.4016

JOB |

Energies

Energy Value Units
SCF Done: -912.686299463 Eh
Zero-point correction 0.238318 Eh
Thermal correction to Energy 0.255026 Eh
Thermal correction to Enthalpy 0.255970 Eh
Thermal correction to Gibbs Free Energy 0.190546 Eh
Sum of electronic and zero-point Energies -912.447981 Eh
Sum of electronic and thermal Energies -912.431273 Eh
Sum of electronic and thermal Enthalpies -912.430329 Eh
Sum of electronic and thermal Free Energies -912.495753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7549 -0.5383 0.2947 3.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3195 -120.8507 -111.6926 -19.9220 1.1771 -0.1530

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