GENERAL INFO

Title: 000233549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.736803723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0933 -1.4300 -0.1152 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9237 -89.6939 -107.9597 0.5647 -0.5857 -0.7140

JOB |

Energies

Energy Value Units
SCF Done: -689.736803810 Eh
Zero-point correction 0.270294 Eh
Thermal correction to Energy 0.286056 Eh
Thermal correction to Enthalpy 0.287000 Eh
Thermal correction to Gibbs Free Energy 0.225573 Eh
Sum of electronic and zero-point Energies -689.466509 Eh
Sum of electronic and thermal Energies -689.450748 Eh
Sum of electronic and thermal Enthalpies -689.449804 Eh
Sum of electronic and thermal Free Energies -689.511231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0867 1.4417 0.1820 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3164 -89.7430 -108.0102 -0.8073 0.0958 0.2181

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