GENERAL INFO

Title: 000276532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.967774903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 2.7413 0.5704 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3187 -101.8229 -89.6954 -3.1307 6.1735 -7.6450

JOB |

Energies

Energy Value Units
SCF Done: -672.967655542 Eh
Zero-point correction 0.285538 Eh
Thermal correction to Energy 0.304052 Eh
Thermal correction to Enthalpy 0.304996 Eh
Thermal correction to Gibbs Free Energy 0.236010 Eh
Sum of electronic and zero-point Energies -672.682117 Eh
Sum of electronic and thermal Energies -672.663604 Eh
Sum of electronic and thermal Enthalpies -672.662659 Eh
Sum of electronic and thermal Free Energies -672.731645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8738 1.9999 -1.9891 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3307 -91.6261 -100.5480 6.1087 2.9506 8.8265

Report data Creative Commons License
This HTML file Creative Commons License