GENERAL INFO

Title: 000063122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43987
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: -876.927850448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3249 -2.3221 -2.2880 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5141 -122.6113 -106.4368 -8.7620 -0.0871 -5.2184

JOB |

Energies

Energy Value Units
SCF Done: -876.927831738 Eh
Zero-point correction 0.262847 Eh
Thermal correction to Energy 0.279986 Eh
Thermal correction to Enthalpy 0.280930 Eh
Thermal correction to Gibbs Free Energy 0.217296 Eh
Sum of electronic and zero-point Energies -876.664985 Eh
Sum of electronic and thermal Energies -876.647846 Eh
Sum of electronic and thermal Enthalpies -876.646901 Eh
Sum of electronic and thermal Free Energies -876.710536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3734 2.8207 1.5940 3.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0040 -124.6878 -105.1507 7.3007 -2.1396 0.0465

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