GENERAL INFO

Title: 000235582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2
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: -690.980947574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.9997 1.2242 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3352 -94.8711 -98.4522 6.0495 0.2310 -2.7548

JOB |

Energies

Energy Value Units
SCF Done: -690.980929001 Eh
Zero-point correction 0.292736 Eh
Thermal correction to Energy 0.309854 Eh
Thermal correction to Enthalpy 0.310798 Eh
Thermal correction to Gibbs Free Energy 0.247913 Eh
Sum of electronic and zero-point Energies -690.688193 Eh
Sum of electronic and thermal Energies -690.671075 Eh
Sum of electronic and thermal Enthalpies -690.670131 Eh
Sum of electronic and thermal Free Energies -690.733016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0664 -1.4254 0.6801 1.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4516 -94.0933 -100.1189 3.4690 1.0766 -0.7791

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