GENERAL INFO

Title: 000058293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -690.945035105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6893 -1.2687 1.4648 3.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3401 -92.2691 -105.4652 -2.4376 4.5817 -0.1454

JOB |

Energies

Energy Value Units
SCF Done: -690.944957068 Eh
Zero-point correction 0.292522 Eh
Thermal correction to Energy 0.309132 Eh
Thermal correction to Enthalpy 0.310076 Eh
Thermal correction to Gibbs Free Energy 0.247162 Eh
Sum of electronic and zero-point Energies -690.652435 Eh
Sum of electronic and thermal Energies -690.635825 Eh
Sum of electronic and thermal Enthalpies -690.634881 Eh
Sum of electronic and thermal Free Energies -690.697795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7888 -1.0183 -1.4732 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7787 -92.6205 -105.6706 1.3581 3.4039 1.3767

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