GENERAL INFO

Title: 000224564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130910
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: -690.959773487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0991 1.7409 -0.1431 2.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1750 -102.8154 -100.1310 -7.7752 1.6224 0.1995

JOB |

Energies

Energy Value Units
SCF Done: -690.959771105 Eh
Zero-point correction 0.293532 Eh
Thermal correction to Energy 0.308915 Eh
Thermal correction to Enthalpy 0.309859 Eh
Thermal correction to Gibbs Free Energy 0.249589 Eh
Sum of electronic and zero-point Energies -690.666240 Eh
Sum of electronic and thermal Energies -690.650856 Eh
Sum of electronic and thermal Enthalpies -690.649912 Eh
Sum of electronic and thermal Free Energies -690.710183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0744 -1.7697 -0.1520 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5705 -103.0615 -100.1300 -7.8522 -1.7774 -0.2581

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