GENERAL INFO

Title: 000104181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -712.972076742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3364 -1.2039 0.2228 1.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0088 -104.0722 -103.5581 -3.1802 -0.0990 -1.3559

JOB |

Energies

Energy Value Units
SCF Done: -712.972024237 Eh
Zero-point correction 0.313523 Eh
Thermal correction to Energy 0.329182 Eh
Thermal correction to Enthalpy 0.330127 Eh
Thermal correction to Gibbs Free Energy 0.269491 Eh
Sum of electronic and zero-point Energies -712.658502 Eh
Sum of electronic and thermal Energies -712.642842 Eh
Sum of electronic and thermal Enthalpies -712.641898 Eh
Sum of electronic and thermal Free Energies -712.702533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 -1.2360 -0.2024 1.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3201 -104.9493 -103.5867 2.7761 0.0819 1.4379

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