GENERAL INFO

Title: 000208353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -599.999526946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5120 0.6713 -0.2068 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2221 -86.9894 -94.4034 -1.1484 0.3456 0.7206

JOB |

Energies

Energy Value Units
SCF Done: -599.999510119 Eh
Zero-point correction 0.315804 Eh
Thermal correction to Energy 0.330937 Eh
Thermal correction to Enthalpy 0.331881 Eh
Thermal correction to Gibbs Free Energy 0.275690 Eh
Sum of electronic and zero-point Energies -599.683706 Eh
Sum of electronic and thermal Energies -599.668573 Eh
Sum of electronic and thermal Enthalpies -599.667629 Eh
Sum of electronic and thermal Free Energies -599.723820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5396 -0.5981 -0.2281 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6209 -86.9762 -94.4526 -1.1688 -0.3133 -0.4250

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