GENERAL INFO

Title: 000052621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33837
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: -693.308345931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6929 0.4614 0.2009 1.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8383 -97.2572 -103.6696 0.5563 1.8049 -1.2766

JOB |

Energies

Energy Value Units
SCF Done: -693.308380283 Eh
Zero-point correction 0.341045 Eh
Thermal correction to Energy 0.356216 Eh
Thermal correction to Enthalpy 0.357160 Eh
Thermal correction to Gibbs Free Energy 0.298465 Eh
Sum of electronic and zero-point Energies -692.967336 Eh
Sum of electronic and thermal Energies -692.952165 Eh
Sum of electronic and thermal Enthalpies -692.951220 Eh
Sum of electronic and thermal Free Energies -693.009915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6848 -0.4732 0.2392 1.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2736 -97.1541 -103.8241 0.5393 -1.8420 0.9853

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