GENERAL INFO

Title: 000089443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1
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: -601.211091776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 0.5386 -1.9247 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8435 -98.8648 -86.7540 1.3529 0.3758 -2.0153

JOB |

Energies

Energy Value Units
SCF Done: -601.211009093 Eh
Zero-point correction 0.336581 Eh
Thermal correction to Energy 0.353320 Eh
Thermal correction to Enthalpy 0.354264 Eh
Thermal correction to Gibbs Free Energy 0.293396 Eh
Sum of electronic and zero-point Energies -600.874428 Eh
Sum of electronic and thermal Energies -600.857689 Eh
Sum of electronic and thermal Enthalpies -600.856745 Eh
Sum of electronic and thermal Free Energies -600.917613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1112 1.5624 1.2438 2.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9674 -92.7546 -93.0436 -1.1782 1.4144 6.1396

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