GENERAL INFO

Title: 000290922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182299
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: -689.709748368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7179 0.9719 -0.6217 2.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0031 -88.0228 -100.9388 2.5370 2.2915 2.4338

JOB |

Energies

Energy Value Units
SCF Done: -689.709624627 Eh
Zero-point correction 0.269905 Eh
Thermal correction to Energy 0.285761 Eh
Thermal correction to Enthalpy 0.286705 Eh
Thermal correction to Gibbs Free Energy 0.225402 Eh
Sum of electronic and zero-point Energies -689.439719 Eh
Sum of electronic and thermal Energies -689.423864 Eh
Sum of electronic and thermal Enthalpies -689.422919 Eh
Sum of electronic and thermal Free Energies -689.484223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7324 0.7704 0.8097 2.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3405 -87.8493 -101.3324 -2.7169 1.8135 0.7218

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