GENERAL INFO

Title: 000271089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172317
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: -666.517241639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0103 -3.0103 0.4784 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8417 -77.5051 -101.0744 -7.1838 2.8884 -1.2412

JOB |

Energies

Energy Value Units
SCF Done: -666.517236512 Eh
Zero-point correction 0.231811 Eh
Thermal correction to Energy 0.245673 Eh
Thermal correction to Enthalpy 0.246617 Eh
Thermal correction to Gibbs Free Energy 0.190160 Eh
Sum of electronic and zero-point Energies -666.285426 Eh
Sum of electronic and thermal Energies -666.271563 Eh
Sum of electronic and thermal Enthalpies -666.270619 Eh
Sum of electronic and thermal Free Energies -666.327077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 -3.0063 0.4605 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8708 -77.8999 -101.0266 -7.0410 3.0691 -1.0475

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