GENERAL INFO

Title: 000189920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116769
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: -712.965620959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 -0.8720 0.1976 0.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3136 -113.5587 -99.6801 2.0867 0.4586 -4.1030

JOB |

Energies

Energy Value Units
SCF Done: -712.965583747 Eh
Zero-point correction 0.317652 Eh
Thermal correction to Energy 0.330548 Eh
Thermal correction to Enthalpy 0.331493 Eh
Thermal correction to Gibbs Free Energy 0.278664 Eh
Sum of electronic and zero-point Energies -712.647932 Eh
Sum of electronic and thermal Energies -712.635035 Eh
Sum of electronic and thermal Enthalpies -712.634091 Eh
Sum of electronic and thermal Free Energies -712.686920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 -0.7915 -0.4124 0.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2426 -114.6927 -98.5471 -1.8183 -0.0392 0.2492

Report data Creative Commons License
This HTML file Creative Commons License