GENERAL INFO

Title: 000005119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -692.121577019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 1.3974 -2.8347 4.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8048 -104.2579 -104.7169 5.4189 -19.6600 4.3623

JOB |

Energies

Energy Value Units
SCF Done: -692.121550847 Eh
Zero-point correction 0.316295 Eh
Thermal correction to Energy 0.332939 Eh
Thermal correction to Enthalpy 0.333883 Eh
Thermal correction to Gibbs Free Energy 0.270521 Eh
Sum of electronic and zero-point Energies -691.805256 Eh
Sum of electronic and thermal Energies -691.788612 Eh
Sum of electronic and thermal Enthalpies -691.787668 Eh
Sum of electronic and thermal Free Energies -691.851030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2874 0.8797 3.1391 4.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5363 -102.3242 -107.3035 -1.4758 -20.8201 -5.2463

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