GENERAL INFO

Title: 000047091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -689.794799077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3083 1.6949 -0.1081 2.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8642 -88.5844 -108.0380 -5.4986 -2.4625 3.3562

JOB |

Energies

Energy Value Units
SCF Done: -689.794796607 Eh
Zero-point correction 0.272985 Eh
Thermal correction to Energy 0.288210 Eh
Thermal correction to Enthalpy 0.289155 Eh
Thermal correction to Gibbs Free Energy 0.230495 Eh
Sum of electronic and zero-point Energies -689.521811 Eh
Sum of electronic and thermal Energies -689.506586 Eh
Sum of electronic and thermal Enthalpies -689.505642 Eh
Sum of electronic and thermal Free Energies -689.564302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 -1.9248 0.0994 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0212 -90.7246 -108.0629 2.9613 2.9160 2.8376

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