GENERAL INFO

Title: 000297746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2
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: -731.355204372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8254 -1.2340 -1.8513 7.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2971 -120.0226 -108.1992 2.5247 6.9841 -0.6211

JOB |

Energies

Energy Value Units
SCF Done: -731.355236097 Eh
Zero-point correction 0.344196 Eh
Thermal correction to Energy 0.361965 Eh
Thermal correction to Enthalpy 0.362909 Eh
Thermal correction to Gibbs Free Energy 0.296967 Eh
Sum of electronic and zero-point Energies -731.011040 Eh
Sum of electronic and thermal Energies -730.993271 Eh
Sum of electronic and thermal Enthalpies -730.992327 Eh
Sum of electronic and thermal Free Energies -731.058269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8328 -1.2214 1.8317 7.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7150 -120.0563 -108.0989 -3.0122 7.0121 1.2571

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