GENERAL INFO

Title: 000138009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.482207156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3976 2.6144 0.2235 2.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2345 -81.0363 -75.7791 3.4136 0.4736 0.3592

JOB |

Energies

Energy Value Units
SCF Done: -594.482229474 Eh
Zero-point correction 0.236568 Eh
Thermal correction to Energy 0.248939 Eh
Thermal correction to Enthalpy 0.249883 Eh
Thermal correction to Gibbs Free Energy 0.197049 Eh
Sum of electronic and zero-point Energies -594.245661 Eh
Sum of electronic and thermal Energies -594.233291 Eh
Sum of electronic and thermal Enthalpies -594.232346 Eh
Sum of electronic and thermal Free Energies -594.285181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3422 -2.6418 -0.2380 2.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8430 -81.3165 -75.7769 -2.8947 -0.6365 0.2164

Report data Creative Commons License
This HTML file Creative Commons License