GENERAL INFO

Title: 000068752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43272
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: -876.933596219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7805 -3.7107 0.8150 4.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4516 -111.6047 -116.2770 1.4705 -1.0635 -2.1838

JOB |

Energies

Energy Value Units
SCF Done: -876.933599528 Eh
Zero-point correction 0.263613 Eh
Thermal correction to Energy 0.280510 Eh
Thermal correction to Enthalpy 0.281454 Eh
Thermal correction to Gibbs Free Energy 0.216828 Eh
Sum of electronic and zero-point Energies -876.669986 Eh
Sum of electronic and thermal Energies -876.653090 Eh
Sum of electronic and thermal Enthalpies -876.652145 Eh
Sum of electronic and thermal Free Energies -876.716772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8852 3.7048 -0.3417 4.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4372 -110.3410 -117.1328 1.4504 0.0227 0.3116

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