GENERAL INFO

Title: 000270664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O3
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: -952.012535046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 -2.1669 -1.2552 2.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1213 -115.4102 -127.5227 -7.5846 -4.3559 -13.1526

JOB |

Energies

Energy Value Units
SCF Done: -952.012545753 Eh
Zero-point correction 0.265253 Eh
Thermal correction to Energy 0.283654 Eh
Thermal correction to Enthalpy 0.284598 Eh
Thermal correction to Gibbs Free Energy 0.217045 Eh
Sum of electronic and zero-point Energies -951.747293 Eh
Sum of electronic and thermal Energies -951.728892 Eh
Sum of electronic and thermal Enthalpies -951.727947 Eh
Sum of electronic and thermal Free Energies -951.795500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4970 -2.3941 0.7012 2.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3028 -121.8894 -120.4625 8.6748 -3.6677 13.6144

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