GENERAL INFO

Title: 000255412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.895071327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7937 0.8180 0.0194 2.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1083 -115.1876 -114.9974 14.9114 1.9592 5.6300

JOB |

Energies

Energy Value Units
SCF Done: -876.895076848 Eh
Zero-point correction 0.262891 Eh
Thermal correction to Energy 0.280405 Eh
Thermal correction to Enthalpy 0.281350 Eh
Thermal correction to Gibbs Free Energy 0.215113 Eh
Sum of electronic and zero-point Energies -876.632186 Eh
Sum of electronic and thermal Energies -876.614671 Eh
Sum of electronic and thermal Enthalpies -876.613727 Eh
Sum of electronic and thermal Free Energies -876.679964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8770 0.4424 -0.0352 2.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3199 -109.5719 -116.5817 -15.1202 -1.0694 -4.5707

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