GENERAL INFO

Title: 000189354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117020
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: -652.895834627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1105 3.9771 2.2316 4.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2166 -108.8987 -94.1063 2.4133 5.0356 -4.5077

JOB |

Energies

Energy Value Units
SCF Done: -652.895824930 Eh
Zero-point correction 0.287174 Eh
Thermal correction to Energy 0.302570 Eh
Thermal correction to Enthalpy 0.303514 Eh
Thermal correction to Gibbs Free Energy 0.243992 Eh
Sum of electronic and zero-point Energies -652.608651 Eh
Sum of electronic and thermal Energies -652.593255 Eh
Sum of electronic and thermal Enthalpies -652.592311 Eh
Sum of electronic and thermal Free Energies -652.651833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 -4.5195 -0.6078 4.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7816 -111.1160 -92.2430 -3.4812 -4.1829 2.4376

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