GENERAL INFO

Title: 000029446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2
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: -652.896881016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4644 0.9040 -1.1502 1.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7309 -91.9983 -92.1139 5.5806 -2.9536 -7.2044

JOB |

Energies

Energy Value Units
SCF Done: -652.896908213 Eh
Zero-point correction 0.289557 Eh
Thermal correction to Energy 0.304106 Eh
Thermal correction to Enthalpy 0.305051 Eh
Thermal correction to Gibbs Free Energy 0.247095 Eh
Sum of electronic and zero-point Energies -652.607351 Eh
Sum of electronic and thermal Energies -652.592802 Eh
Sum of electronic and thermal Enthalpies -652.591858 Eh
Sum of electronic and thermal Free Energies -652.649814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4571 1.2769 -0.7181 1.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6244 -89.5928 -94.7605 -4.3639 4.7826 -6.7659

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