GENERAL INFO

Title: 000068802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43177
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: -690.968254389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8668 -0.9561 -0.5538 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0381 -88.9756 -102.4592 0.0987 -0.1280 0.0802

JOB |

Energies

Energy Value Units
SCF Done: -690.968240426 Eh
Zero-point correction 0.298347 Eh
Thermal correction to Energy 0.312531 Eh
Thermal correction to Enthalpy 0.313475 Eh
Thermal correction to Gibbs Free Energy 0.257765 Eh
Sum of electronic and zero-point Energies -690.669894 Eh
Sum of electronic and thermal Energies -690.655710 Eh
Sum of electronic and thermal Enthalpies -690.654765 Eh
Sum of electronic and thermal Free Energies -690.710476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8819 -0.9356 0.5650 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1229 -88.9609 -102.4576 -0.2797 -0.1538 -0.2610

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