GENERAL INFO

Title: 000176707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 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: -672.736547585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0474 -0.1358 0.8747 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8941 -87.9322 -94.8076 -1.3445 5.1005 -0.5516

JOB |

Energies

Energy Value Units
SCF Done: -672.736547137 Eh
Zero-point correction 0.274485 Eh
Thermal correction to Energy 0.290110 Eh
Thermal correction to Enthalpy 0.291055 Eh
Thermal correction to Gibbs Free Energy 0.230872 Eh
Sum of electronic and zero-point Energies -672.462062 Eh
Sum of electronic and thermal Energies -672.446437 Eh
Sum of electronic and thermal Enthalpies -672.445493 Eh
Sum of electronic and thermal Free Energies -672.505675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1175 0.0473 0.6976 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9844 -88.1903 -95.6243 -1.1780 4.8033 -0.8163

Report data Creative Commons License
This HTML file Creative Commons License