GENERAL INFO

Title: 000202816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -753.405153729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -0.4359 0.3874 0.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0973 -109.6873 -116.4781 0.4641 3.2026 -2.4984

JOB |

Energies

Energy Value Units
SCF Done: -753.405144701 Eh
Zero-point correction 0.360204 Eh
Thermal correction to Energy 0.379286 Eh
Thermal correction to Enthalpy 0.380230 Eh
Thermal correction to Gibbs Free Energy 0.309505 Eh
Sum of electronic and zero-point Energies -753.044940 Eh
Sum of electronic and thermal Energies -753.025859 Eh
Sum of electronic and thermal Enthalpies -753.024915 Eh
Sum of electronic and thermal Free Energies -753.095640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1682 -0.5430 0.2072 0.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0879 -108.8545 -117.3181 -0.7738 3.0888 0.3585

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