GENERAL INFO

Title: 000238490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3
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: -667.741160386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6259 -0.2158 0.1602 3.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4519 -92.5837 -96.3793 3.5197 -1.8469 -1.2117

JOB |

Energies

Energy Value Units
SCF Done: -667.741220786 Eh
Zero-point correction 0.255892 Eh
Thermal correction to Energy 0.269335 Eh
Thermal correction to Enthalpy 0.270279 Eh
Thermal correction to Gibbs Free Energy 0.215728 Eh
Sum of electronic and zero-point Energies -667.485329 Eh
Sum of electronic and thermal Energies -667.471886 Eh
Sum of electronic and thermal Enthalpies -667.470942 Eh
Sum of electronic and thermal Free Energies -667.525493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6087 -0.2879 0.3388 3.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6326 -92.3015 -96.7878 3.6797 0.2370 0.1225

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