GENERAL INFO

Title: 000252499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159184
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: -741.407206249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1941 -4.1222 1.1055 4.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8039 -103.6002 -100.4096 -5.0612 -4.2834 5.3857

JOB |

Energies

Energy Value Units
SCF Done: -741.407284333 Eh
Zero-point correction 0.220509 Eh
Thermal correction to Energy 0.234142 Eh
Thermal correction to Enthalpy 0.235086 Eh
Thermal correction to Gibbs Free Energy 0.179032 Eh
Sum of electronic and zero-point Energies -741.186776 Eh
Sum of electronic and thermal Energies -741.173143 Eh
Sum of electronic and thermal Enthalpies -741.172198 Eh
Sum of electronic and thermal Free Energies -741.228253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3549 -4.1587 0.7184 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7910 -104.3048 -102.0539 -6.0996 -3.4106 3.8321

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