GENERAL INFO

Title: 000130919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 4 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: -1100.48910277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5051 0.9026 2.5231 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5888 -134.1486 -148.6774 -7.5579 12.2009 8.4623

JOB |

Energies

Energy Value Units
SCF Done: -1100.48910855 Eh
Zero-point correction 0.294538 Eh
Thermal correction to Energy 0.313025 Eh
Thermal correction to Enthalpy 0.313969 Eh
Thermal correction to Gibbs Free Energy 0.247692 Eh
Sum of electronic and zero-point Energies -1100.194571 Eh
Sum of electronic and thermal Energies -1100.176084 Eh
Sum of electronic and thermal Enthalpies -1100.175140 Eh
Sum of electronic and thermal Free Energies -1100.241416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4975 0.9398 2.5172 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1545 -134.0578 -148.4926 -7.8224 12.5766 8.0087

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