GENERAL INFO

Title: 000031624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3
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: -665.381948489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -4.7392 0.0040 5.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5140 -77.6774 -101.5768 -1.0051 0.0050 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -665.381948537 Eh
Zero-point correction 0.211380 Eh
Thermal correction to Energy 0.224261 Eh
Thermal correction to Enthalpy 0.225205 Eh
Thermal correction to Gibbs Free Energy 0.172948 Eh
Sum of electronic and zero-point Energies -665.170569 Eh
Sum of electronic and thermal Energies -665.157688 Eh
Sum of electronic and thermal Enthalpies -665.156744 Eh
Sum of electronic and thermal Free Energies -665.209000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3498 4.7110 0.0040 5.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9274 -78.3685 -101.5768 -0.3350 -0.0045 0.0137

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