GENERAL INFO

Title: 000202077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -563.105540949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3383 0.0560 0.2341 0.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5383 -88.8962 -86.4793 -0.0995 -1.0746 -0.8749

JOB |

Energies

Energy Value Units
SCF Done: -563.105612523 Eh
Zero-point correction 0.335336 Eh
Thermal correction to Energy 0.349219 Eh
Thermal correction to Enthalpy 0.350163 Eh
Thermal correction to Gibbs Free Energy 0.295472 Eh
Sum of electronic and zero-point Energies -562.770276 Eh
Sum of electronic and thermal Energies -562.756394 Eh
Sum of electronic and thermal Enthalpies -562.755449 Eh
Sum of electronic and thermal Free Energies -562.810141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 0.0880 -0.2381 0.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6094 -88.9228 -86.3813 0.2488 -1.1031 0.7101

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