GENERAL INFO

Title: 000157365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95060
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: -876.915609242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7123 -3.2300 0.4245 3.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2520 -110.6177 -116.9668 -4.5862 0.6998 -0.3092

JOB |

Energies

Energy Value Units
SCF Done: -876.915618144 Eh
Zero-point correction 0.263629 Eh
Thermal correction to Energy 0.280516 Eh
Thermal correction to Enthalpy 0.281460 Eh
Thermal correction to Gibbs Free Energy 0.216003 Eh
Sum of electronic and zero-point Energies -876.651989 Eh
Sum of electronic and thermal Energies -876.635102 Eh
Sum of electronic and thermal Enthalpies -876.634158 Eh
Sum of electronic and thermal Free Energies -876.699615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6547 3.2685 -0.1014 3.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6929 -110.3954 -116.9485 4.1218 -0.4446 0.2044

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