GENERAL INFO

Title: 000257646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161685
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: -666.500098874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1120 0.0502 -0.0620 0.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8353 -89.1621 -94.1992 -4.0170 1.6470 -8.8666

JOB |

Energies

Energy Value Units
SCF Done: -666.500101492 Eh
Zero-point correction 0.230409 Eh
Thermal correction to Energy 0.244556 Eh
Thermal correction to Enthalpy 0.245500 Eh
Thermal correction to Gibbs Free Energy 0.187126 Eh
Sum of electronic and zero-point Energies -666.269693 Eh
Sum of electronic and thermal Energies -666.255546 Eh
Sum of electronic and thermal Enthalpies -666.254602 Eh
Sum of electronic and thermal Free Energies -666.312976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1141 0.0759 0.0133 0.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9140 -82.3314 -100.9407 4.3397 0.1257 -0.0055

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