GENERAL INFO

Title: 000230710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140582
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: -690.975401672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 -2.1770 0.2785 3.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9600 -93.0063 -105.2197 1.2372 2.3018 -1.3997

JOB |

Energies

Energy Value Units
SCF Done: -690.975324244 Eh
Zero-point correction 0.296553 Eh
Thermal correction to Energy 0.310339 Eh
Thermal correction to Enthalpy 0.311283 Eh
Thermal correction to Gibbs Free Energy 0.256065 Eh
Sum of electronic and zero-point Energies -690.678771 Eh
Sum of electronic and thermal Energies -690.664985 Eh
Sum of electronic and thermal Enthalpies -690.664041 Eh
Sum of electronic and thermal Free Energies -690.719259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9974 2.2576 0.0640 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4079 -93.1159 -105.5265 -1.2201 -1.8608 -0.0111

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