GENERAL INFO

Title: 000190669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114198
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: -952.069476997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2617 -1.3017 1.6219 2.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5072 -105.0239 -120.8702 -4.3521 1.2913 -0.8674

JOB |

Energies

Energy Value Units
SCF Done: -952.069482244 Eh
Zero-point correction 0.268088 Eh
Thermal correction to Energy 0.286266 Eh
Thermal correction to Enthalpy 0.287210 Eh
Thermal correction to Gibbs Free Energy 0.218783 Eh
Sum of electronic and zero-point Energies -951.801394 Eh
Sum of electronic and thermal Energies -951.783216 Eh
Sum of electronic and thermal Enthalpies -951.782272 Eh
Sum of electronic and thermal Free Energies -951.850700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9453 1.1565 -1.9195 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0448 -108.8662 -118.7814 0.4353 -4.8801 -3.8313

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