GENERAL INFO

Title: 000017760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11533
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: -693.295923682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4803 -2.4607 -3.3667 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3818 -103.9526 -106.3634 0.8521 0.7610 -7.4084

JOB |

Energies

Energy Value Units
SCF Done: -693.295844014 Eh
Zero-point correction 0.334375 Eh
Thermal correction to Energy 0.353338 Eh
Thermal correction to Enthalpy 0.354282 Eh
Thermal correction to Gibbs Free Energy 0.285473 Eh
Sum of electronic and zero-point Energies -692.961469 Eh
Sum of electronic and thermal Energies -692.942506 Eh
Sum of electronic and thermal Enthalpies -692.941562 Eh
Sum of electronic and thermal Free Energies -693.010371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 -2.3952 -3.4440 4.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1822 -103.4858 -107.2824 0.2956 -0.4802 -7.4033

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