GENERAL INFO

Title: 000076198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47500
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: -601.180849480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4782 -0.7813 -0.0005 0.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0148 -88.7835 -95.9519 -0.3231 -0.0253 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -601.180850172 Eh
Zero-point correction 0.334630 Eh
Thermal correction to Energy 0.352668 Eh
Thermal correction to Enthalpy 0.353612 Eh
Thermal correction to Gibbs Free Energy 0.288389 Eh
Sum of electronic and zero-point Energies -600.846220 Eh
Sum of electronic and thermal Energies -600.828182 Eh
Sum of electronic and thermal Enthalpies -600.827238 Eh
Sum of electronic and thermal Free Energies -600.892461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5073 0.7630 0.0003 0.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9714 -88.9538 -95.9523 -0.3694 0.0028 -0.0028

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