GENERAL INFO

Title: 000292599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N
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: -633.307595280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1200 1.2632 0.2261 2.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3829 -79.8690 -101.3547 -1.0760 -0.2865 0.3323

JOB |

Energies

Energy Value Units
SCF Done: -633.307593419 Eh
Zero-point correction 0.234043 Eh
Thermal correction to Energy 0.247157 Eh
Thermal correction to Enthalpy 0.248101 Eh
Thermal correction to Gibbs Free Energy 0.192049 Eh
Sum of electronic and zero-point Energies -633.073550 Eh
Sum of electronic and thermal Energies -633.060437 Eh
Sum of electronic and thermal Enthalpies -633.059493 Eh
Sum of electronic and thermal Free Energies -633.115544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1211 -1.2600 -0.2339 2.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7118 -79.9192 -101.3451 1.2021 0.3751 0.5575

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