GENERAL INFO

Title: 000255206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3
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: -666.517778376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6433 -0.2688 -0.0182 0.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3675 -81.3698 -100.2196 7.2428 0.8172 1.3406

JOB |

Energies

Energy Value Units
SCF Done: -666.517780091 Eh
Zero-point correction 0.231382 Eh
Thermal correction to Energy 0.245208 Eh
Thermal correction to Enthalpy 0.246153 Eh
Thermal correction to Gibbs Free Energy 0.189153 Eh
Sum of electronic and zero-point Energies -666.286398 Eh
Sum of electronic and thermal Energies -666.272572 Eh
Sum of electronic and thermal Enthalpies -666.271627 Eh
Sum of electronic and thermal Free Energies -666.328627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 0.2594 -0.0090 0.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1594 -81.5527 -100.2770 7.2543 -0.5873 -0.8643

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