GENERAL INFO

Title: 000235029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.630245084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6132 -2.0223 0.5078 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4440 -100.6818 -95.4220 8.7386 8.4477 12.9387

JOB |

Energies

Energy Value Units
SCF Done: -726.630263284 Eh
Zero-point correction 0.256701 Eh
Thermal correction to Energy 0.271474 Eh
Thermal correction to Enthalpy 0.272418 Eh
Thermal correction to Gibbs Free Energy 0.213938 Eh
Sum of electronic and zero-point Energies -726.373562 Eh
Sum of electronic and thermal Energies -726.358789 Eh
Sum of electronic and thermal Enthalpies -726.357845 Eh
Sum of electronic and thermal Free Energies -726.416326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6786 -0.9591 1.7928 2.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4424 -84.7359 -111.3690 12.0321 -0.3847 1.3655

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