GENERAL INFO

Title: 000224180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O3
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: -950.742225072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9662 1.4315 -0.3561 6.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8562 -134.2055 -126.6967 13.4359 -9.3702 5.0858

JOB |

Energies

Energy Value Units
SCF Done: -950.742228091 Eh
Zero-point correction 0.242499 Eh
Thermal correction to Energy 0.260990 Eh
Thermal correction to Enthalpy 0.261935 Eh
Thermal correction to Gibbs Free Energy 0.193182 Eh
Sum of electronic and zero-point Energies -950.499729 Eh
Sum of electronic and thermal Energies -950.481238 Eh
Sum of electronic and thermal Enthalpies -950.480293 Eh
Sum of electronic and thermal Free Energies -950.549046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0340 1.1620 0.1250 6.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4222 -134.7022 -124.5052 17.1831 -4.3772 1.6232

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