GENERAL INFO

Title: 000294249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3
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: -742.612143208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4890 3.0912 0.8515 10.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7488 -102.6662 -107.0860 -3.1997 3.8335 -4.8362

JOB |

Energies

Energy Value Units
SCF Done: -742.612128970 Eh
Zero-point correction 0.244097 Eh
Thermal correction to Energy 0.259070 Eh
Thermal correction to Enthalpy 0.260015 Eh
Thermal correction to Gibbs Free Energy 0.201700 Eh
Sum of electronic and zero-point Energies -742.368032 Eh
Sum of electronic and thermal Energies -742.353059 Eh
Sum of electronic and thermal Enthalpies -742.352114 Eh
Sum of electronic and thermal Free Energies -742.410429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5687 -2.8362 -0.8494 10.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8836 -103.3540 -107.0085 2.7694 -4.2565 -4.8456

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