GENERAL INFO

Title: 000100846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.741897844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3157 0.5098 0.0419 0.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1528 -84.8070 -80.4812 -0.0461 1.3182 1.7401

JOB |

Energies

Energy Value Units
SCF Done: -560.741875713 Eh
Zero-point correction 0.290908 Eh
Thermal correction to Energy 0.303918 Eh
Thermal correction to Enthalpy 0.304862 Eh
Thermal correction to Gibbs Free Energy 0.251922 Eh
Sum of electronic and zero-point Energies -560.450968 Eh
Sum of electronic and thermal Energies -560.437958 Eh
Sum of electronic and thermal Enthalpies -560.437014 Eh
Sum of electronic and thermal Free Energies -560.489953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 -0.4956 0.1213 0.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1536 -85.2381 -79.9669 -0.3458 -1.1184 -0.8937

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