GENERAL INFO

Title: 000146987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -693.344332517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3599 0.9663 0.7912 1.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0458 -90.2823 -107.2091 -6.3357 0.1015 1.5883

JOB |

Energies

Energy Value Units
SCF Done: -693.344333647 Eh
Zero-point correction 0.336101 Eh
Thermal correction to Energy 0.354752 Eh
Thermal correction to Enthalpy 0.355697 Eh
Thermal correction to Gibbs Free Energy 0.288588 Eh
Sum of electronic and zero-point Energies -693.008233 Eh
Sum of electronic and thermal Energies -692.989581 Eh
Sum of electronic and thermal Enthalpies -692.988637 Eh
Sum of electronic and thermal Free Energies -693.055746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4043 -0.8965 0.7962 1.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3010 -90.7824 -107.1902 -6.7365 0.0214 -1.8471

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