GENERAL INFO

Title: 000185371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 4
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: -1195.43154363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1800 -0.7455 -0.4510 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0878 -145.7806 -151.0976 -21.0184 -1.2489 2.0258

JOB |

Energies

Energy Value Units
SCF Done: -1195.43154231 Eh
Zero-point correction 0.284631 Eh
Thermal correction to Energy 0.305191 Eh
Thermal correction to Enthalpy 0.306135 Eh
Thermal correction to Gibbs Free Energy 0.231526 Eh
Sum of electronic and zero-point Energies -1195.146911 Eh
Sum of electronic and thermal Energies -1195.126351 Eh
Sum of electronic and thermal Enthalpies -1195.125407 Eh
Sum of electronic and thermal Free Energies -1195.200016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 -0.7309 -0.4667 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1563 -145.9245 -150.9680 -20.9133 -2.0038 2.1020

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