GENERAL INFO

Title: 000158038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 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: -950.774364132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8899 2.7661 0.2233 4.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5849 -114.6672 -125.1720 -18.1590 -0.5367 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -950.774425259 Eh
Zero-point correction 0.245535 Eh
Thermal correction to Energy 0.262116 Eh
Thermal correction to Enthalpy 0.263060 Eh
Thermal correction to Gibbs Free Energy 0.199420 Eh
Sum of electronic and zero-point Energies -950.528891 Eh
Sum of electronic and thermal Energies -950.512310 Eh
Sum of electronic and thermal Enthalpies -950.511365 Eh
Sum of electronic and thermal Free Energies -950.575005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0758 2.5687 -0.0343 4.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5296 -111.9985 -125.1522 -18.2827 0.0766 0.0189

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