GENERAL INFO

Title: 000054988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34498
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: -690.952938293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5689 -1.8285 1.0843 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8046 -96.1143 -98.1324 6.1679 3.4337 -1.3036

JOB |

Energies

Energy Value Units
SCF Done: -690.952936265 Eh
Zero-point correction 0.293312 Eh
Thermal correction to Energy 0.310111 Eh
Thermal correction to Enthalpy 0.311055 Eh
Thermal correction to Gibbs Free Energy 0.246633 Eh
Sum of electronic and zero-point Energies -690.659624 Eh
Sum of electronic and thermal Energies -690.642825 Eh
Sum of electronic and thermal Enthalpies -690.641881 Eh
Sum of electronic and thermal Free Energies -690.706303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5580 -2.0928 0.3873 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2131 -95.9449 -99.2586 4.3661 3.1886 -0.7167

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