GENERAL INFO

Title: 000022008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13941
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: -690.988484223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5327 3.4594 0.2629 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6812 -89.0903 -105.7151 -0.3317 2.0056 0.1584

JOB |

Energies

Energy Value Units
SCF Done: -690.988459282 Eh
Zero-point correction 0.296464 Eh
Thermal correction to Energy 0.311516 Eh
Thermal correction to Enthalpy 0.312460 Eh
Thermal correction to Gibbs Free Energy 0.255118 Eh
Sum of electronic and zero-point Energies -690.691995 Eh
Sum of electronic and thermal Energies -690.676943 Eh
Sum of electronic and thermal Enthalpies -690.675999 Eh
Sum of electronic and thermal Free Energies -690.733342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5925 3.4349 0.2274 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9965 -89.0913 -105.7230 0.0107 2.0585 -0.0286

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