GENERAL INFO

Title: 000063137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43974
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: -876.929202321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1771 1.5157 1.5208 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6048 -121.2540 -110.9194 3.6815 9.8691 -1.9013

JOB |

Energies

Energy Value Units
SCF Done: -876.929224376 Eh
Zero-point correction 0.263090 Eh
Thermal correction to Energy 0.280091 Eh
Thermal correction to Enthalpy 0.281035 Eh
Thermal correction to Gibbs Free Energy 0.217333 Eh
Sum of electronic and zero-point Energies -876.666134 Eh
Sum of electronic and thermal Energies -876.649133 Eh
Sum of electronic and thermal Enthalpies -876.648189 Eh
Sum of electronic and thermal Free Energies -876.711892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1922 1.3917 -1.6142 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9290 -120.9224 -111.6292 -2.6916 9.6014 2.8056

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