GENERAL INFO

Title: 000018009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -769.801131585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5848 -4.0367 -0.1944 14.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8835 -88.5589 -107.5893 11.9800 -1.3796 2.4491

JOB |

Energies

Energy Value Units
SCF Done: -769.801190910 Eh
Zero-point correction 0.363959 Eh
Thermal correction to Energy 0.382523 Eh
Thermal correction to Enthalpy 0.383467 Eh
Thermal correction to Gibbs Free Energy 0.316070 Eh
Sum of electronic and zero-point Energies -769.437232 Eh
Sum of electronic and thermal Energies -769.418668 Eh
Sum of electronic and thermal Enthalpies -769.417724 Eh
Sum of electronic and thermal Free Energies -769.485121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3684 -4.5888 0.3182 13.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5641 -87.3006 -107.7334 -13.3784 -0.8672 -2.0501

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