GENERAL INFO

Title: 000029449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22404
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: -652.889152092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 1.5966 0.7032 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7404 -86.1516 -97.5345 -6.7656 -1.5343 4.8173

JOB |

Energies

Energy Value Units
SCF Done: -652.889127353 Eh
Zero-point correction 0.289099 Eh
Thermal correction to Energy 0.303175 Eh
Thermal correction to Enthalpy 0.304119 Eh
Thermal correction to Gibbs Free Energy 0.247589 Eh
Sum of electronic and zero-point Energies -652.600028 Eh
Sum of electronic and thermal Energies -652.585952 Eh
Sum of electronic and thermal Enthalpies -652.585008 Eh
Sum of electronic and thermal Free Energies -652.641538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2693 1.7433 -0.1526 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4570 -84.9532 -99.1277 -7.0286 1.4994 -1.8047

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