GENERAL INFO

Title: 000003079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -754.622821628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 -0.1925 -0.0042 0.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3307 -110.2334 -114.6050 1.3064 1.1885 2.8599

JOB |

Energies

Energy Value Units
SCF Done: -754.622783938 Eh
Zero-point correction 0.387831 Eh
Thermal correction to Energy 0.404791 Eh
Thermal correction to Enthalpy 0.405735 Eh
Thermal correction to Gibbs Free Energy 0.344589 Eh
Sum of electronic and zero-point Energies -754.234953 Eh
Sum of electronic and thermal Energies -754.217993 Eh
Sum of electronic and thermal Enthalpies -754.217049 Eh
Sum of electronic and thermal Free Energies -754.278195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2024 -0.2029 -0.0053 0.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1313 -110.3355 -114.6740 1.5319 1.3085 2.7555

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