GENERAL INFO

Title: 000238362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.533173536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6293 1.9040 2.2939 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0252 -114.9963 -89.6019 15.9855 0.8626 -3.3004

JOB |

Energies

Energy Value Units
SCF Done: -688.533168934 Eh
Zero-point correction 0.248671 Eh
Thermal correction to Energy 0.263644 Eh
Thermal correction to Enthalpy 0.264588 Eh
Thermal correction to Gibbs Free Energy 0.202658 Eh
Sum of electronic and zero-point Energies -688.284498 Eh
Sum of electronic and thermal Energies -688.269525 Eh
Sum of electronic and thermal Enthalpies -688.268581 Eh
Sum of electronic and thermal Free Energies -688.330510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4694 -2.7398 -1.4816 3.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1491 -112.5823 -91.8804 -14.5333 6.9951 7.7124

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