GENERAL INFO

Title: 000248696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3
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: -741.404493840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2094 -3.1279 0.7732 6.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2579 -103.3116 -107.1221 19.3652 -9.2059 -3.8643

JOB |

Energies

Energy Value Units
SCF Done: -741.404542518 Eh
Zero-point correction 0.220432 Eh
Thermal correction to Energy 0.234249 Eh
Thermal correction to Enthalpy 0.235193 Eh
Thermal correction to Gibbs Free Energy 0.178073 Eh
Sum of electronic and zero-point Energies -741.184111 Eh
Sum of electronic and thermal Energies -741.170294 Eh
Sum of electronic and thermal Enthalpies -741.169350 Eh
Sum of electronic and thermal Free Energies -741.226470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0542 3.4148 0.5621 6.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7223 -103.2392 -109.4586 -20.8826 0.3170 -1.6860

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