GENERAL INFO

Title: 000063349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43771
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: -876.895866669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5528 0.3810 0.3916 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1088 -129.9531 -110.5678 12.1414 0.9581 0.1694

JOB |

Energies

Energy Value Units
SCF Done: -876.895866364 Eh
Zero-point correction 0.262561 Eh
Thermal correction to Energy 0.279585 Eh
Thermal correction to Enthalpy 0.280530 Eh
Thermal correction to Gibbs Free Energy 0.217547 Eh
Sum of electronic and zero-point Energies -876.633305 Eh
Sum of electronic and thermal Energies -876.616281 Eh
Sum of electronic and thermal Enthalpies -876.615337 Eh
Sum of electronic and thermal Free Energies -876.678320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5638 -0.4384 0.2669 1.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5633 -128.2192 -111.8957 12.4864 1.8417 -4.8820

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