GENERAL INFO

Title: 000133568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -952.071125323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1949 1.6289 -0.1389 4.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4956 -119.3796 -122.9508 -23.2379 6.4010 4.5170

JOB |

Energies

Energy Value Units
SCF Done: -952.071095236 Eh
Zero-point correction 0.267823 Eh
Thermal correction to Energy 0.285986 Eh
Thermal correction to Enthalpy 0.286930 Eh
Thermal correction to Gibbs Free Energy 0.219599 Eh
Sum of electronic and zero-point Energies -951.803272 Eh
Sum of electronic and thermal Energies -951.785110 Eh
Sum of electronic and thermal Enthalpies -951.784165 Eh
Sum of electronic and thermal Free Energies -951.851496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2336 1.5312 0.0186 4.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2823 -118.5069 -122.3917 -23.4856 5.7755 3.9041

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