GENERAL INFO

Title: 000016622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12295
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: -599.998363172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 -0.2670 0.2082 0.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5360 -93.1411 -87.3066 -0.5054 0.5564 -2.7366

JOB |

Energies

Energy Value Units
SCF Done: -599.998369834 Eh
Zero-point correction 0.318260 Eh
Thermal correction to Energy 0.332856 Eh
Thermal correction to Enthalpy 0.333800 Eh
Thermal correction to Gibbs Free Energy 0.276314 Eh
Sum of electronic and zero-point Energies -599.680110 Eh
Sum of electronic and thermal Energies -599.665514 Eh
Sum of electronic and thermal Enthalpies -599.664570 Eh
Sum of electronic and thermal Free Energies -599.722056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4510 0.3112 0.1675 0.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4749 -92.2083 -88.2115 -0.6175 -0.3800 3.4799

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