GENERAL INFO

Title: 000014133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -721.067008140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1236 -2.3383 0.1173 4.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8513 -58.5638 -103.4334 -0.1369 -0.5059 -0.5515

JOB |

Energies

Energy Value Units
SCF Done: -721.067008535 Eh
Zero-point correction 0.242352 Eh
Thermal correction to Energy 0.256153 Eh
Thermal correction to Enthalpy 0.257097 Eh
Thermal correction to Gibbs Free Energy 0.202478 Eh
Sum of electronic and zero-point Energies -720.824656 Eh
Sum of electronic and thermal Energies -720.810856 Eh
Sum of electronic and thermal Enthalpies -720.809911 Eh
Sum of electronic and thermal Free Energies -720.864531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7825 -2.0808 -0.0930 4.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4462 -58.7618 -103.4399 0.7281 -0.3716 0.2822

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