GENERAL INFO

Title: 000146070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78898
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: -876.940178459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4524 -2.1526 -0.2615 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5215 -111.7663 -122.0792 -8.9433 0.8536 11.3397

JOB |

Energies

Energy Value Units
SCF Done: -876.940197202 Eh
Zero-point correction 0.263523 Eh
Thermal correction to Energy 0.280366 Eh
Thermal correction to Enthalpy 0.281310 Eh
Thermal correction to Gibbs Free Energy 0.216968 Eh
Sum of electronic and zero-point Energies -876.676674 Eh
Sum of electronic and thermal Energies -876.659831 Eh
Sum of electronic and thermal Enthalpies -876.658887 Eh
Sum of electronic and thermal Free Energies -876.723229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4609 -2.1266 -0.3941 2.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6239 -112.9689 -120.8357 -9.1792 0.5554 11.6062

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