GENERAL INFO

Title: 000243395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.959806475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9983 -0.1266 0.0982 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1435 -121.0704 -118.7000 3.5221 6.1097 -9.4587

JOB |

Energies

Energy Value Units
SCF Done: -876.959803075 Eh
Zero-point correction 0.265256 Eh
Thermal correction to Energy 0.281757 Eh
Thermal correction to Enthalpy 0.282702 Eh
Thermal correction to Gibbs Free Energy 0.218650 Eh
Sum of electronic and zero-point Energies -876.694548 Eh
Sum of electronic and thermal Energies -876.678046 Eh
Sum of electronic and thermal Enthalpies -876.677101 Eh
Sum of electronic and thermal Free Energies -876.741154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9974 -0.1556 -0.0869 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1099 -121.2446 -118.6462 -3.3021 5.8808 9.5156

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