GENERAL INFO

Title: 000287418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O
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: -778.546295872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7542 -0.8839 1.7698 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6308 -99.3603 -111.5631 1.6735 2.4583 -3.3958

JOB |

Energies

Energy Value Units
SCF Done: -778.546273802 Eh
Zero-point correction 0.220974 Eh
Thermal correction to Energy 0.235498 Eh
Thermal correction to Enthalpy 0.236442 Eh
Thermal correction to Gibbs Free Energy 0.179253 Eh
Sum of electronic and zero-point Energies -778.325299 Eh
Sum of electronic and thermal Energies -778.310776 Eh
Sum of electronic and thermal Enthalpies -778.309832 Eh
Sum of electronic and thermal Free Energies -778.367020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0470 0.7710 -1.6705 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0330 -99.0644 -111.9473 2.2260 -3.2115 -3.0302

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