GENERAL INFO

Title: 000242972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3
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: -819.969714667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2199 -1.5164 2.1420 4.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1189 -108.4035 -116.8754 8.7306 0.7377 2.4833

JOB |

Energies

Energy Value Units
SCF Done: -819.969691497 Eh
Zero-point correction 0.280479 Eh
Thermal correction to Energy 0.295546 Eh
Thermal correction to Enthalpy 0.296490 Eh
Thermal correction to Gibbs Free Energy 0.237970 Eh
Sum of electronic and zero-point Energies -819.689212 Eh
Sum of electronic and thermal Energies -819.674145 Eh
Sum of electronic and thermal Enthalpies -819.673201 Eh
Sum of electronic and thermal Free Energies -819.731721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3273 1.5495 1.9458 4.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0529 -108.4535 -117.3111 8.8253 -0.2091 -1.9754

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