GENERAL INFO

Title: 000076338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2
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: -876.971428552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7207 -116.2144 -121.3465 -0.5597 -0.0004 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -876.971455902 Eh
Zero-point correction 0.265395 Eh
Thermal correction to Energy 0.282001 Eh
Thermal correction to Enthalpy 0.282946 Eh
Thermal correction to Gibbs Free Energy 0.221964 Eh
Sum of electronic and zero-point Energies -876.706061 Eh
Sum of electronic and thermal Energies -876.689455 Eh
Sum of electronic and thermal Enthalpies -876.688510 Eh
Sum of electronic and thermal Free Energies -876.749491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9142 -116.0193 -121.3465 -2.9190 -0.0005 -0.0014

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