GENERAL INFO

Title: 000044664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28626
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: -652.921043715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -3.7224 -0.2246 3.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2052 -84.7998 -101.2958 -5.1640 -1.0142 -0.7092

JOB |

Energies

Energy Value Units
SCF Done: -652.921073235 Eh
Zero-point correction 0.290839 Eh
Thermal correction to Energy 0.305587 Eh
Thermal correction to Enthalpy 0.306532 Eh
Thermal correction to Gibbs Free Energy 0.250017 Eh
Sum of electronic and zero-point Energies -652.630234 Eh
Sum of electronic and thermal Energies -652.615486 Eh
Sum of electronic and thermal Enthalpies -652.614542 Eh
Sum of electronic and thermal Free Energies -652.671056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 3.7593 0.2115 3.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4399 -86.3960 -101.2776 5.2837 1.0541 -0.8101

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