GENERAL INFO

Title: 000138473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -674.947335450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 -0.6030 -0.1194 0.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4635 -89.9729 -107.0417 -0.2156 1.9807 0.0709

JOB |

Energies

Energy Value Units
SCF Done: -674.947333988 Eh
Zero-point correction 0.302750 Eh
Thermal correction to Energy 0.320764 Eh
Thermal correction to Enthalpy 0.321708 Eh
Thermal correction to Gibbs Free Energy 0.253443 Eh
Sum of electronic and zero-point Energies -674.644584 Eh
Sum of electronic and thermal Energies -674.626570 Eh
Sum of electronic and thermal Enthalpies -674.625626 Eh
Sum of electronic and thermal Free Energies -674.693891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -0.6029 0.1203 0.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4255 -89.9327 -107.0789 0.2173 1.8344 -0.1003

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